GENERAL INFO

Title: Mecarbam_CONF1063_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388253
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO5PS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1962.19770010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6686 3.2503 -1.5332 7.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074

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Energies

Energy Value Units
SCF Done: -1962.19770010 Eh
Zero-point correction 0.311258 Eh
Thermal correction to Energy 0.335047 Eh
Thermal correction to Enthalpy 0.335991 Eh
Thermal correction to Gibbs Free Energy 0.255829 Eh
Sum of electronic and zero-point Energies -1961.886442 Eh
Sum of electronic and thermal Energies -1961.862654 Eh
Sum of electronic and thermal Enthalpies -1961.861709 Eh
Sum of electronic and thermal Free Energies -1961.941871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6686 3.2503 -1.5332 7.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074

JOB |

Energies

Energy Value Units
SCF Done: -1962.19770010 Eh

Energy Value Units
HF -1962.1977001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6686 3.2503 -1.5332 7.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074

JOB |

Energies

Energy Value Units
SCF Done: -1962.19770010 Eh

Energy Value Units
HF -1962.1977001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6686 3.2503 -1.5332 7.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6978 -134.9200 -134.0366 4.1177 14.2862 11.5074

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1962.29327654 Eh

Energy Value Units
HF -1962.2932765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7885 3.2072 -1.5970 7.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1492 -134.6027 -133.4409 3.9352 14.3707 11.1597

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