GENERAL INFO

Title: Mecarbam_CONF1060_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388254
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: -1962.19982588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5270 4.9888 0.2715 7.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6237 -142.2887 -131.2163 -2.5627 17.8094 -4.9868

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Energies

Energy Value Units
SCF Done: -1962.19982588 Eh
Zero-point correction 0.311358 Eh
Thermal correction to Energy 0.335047 Eh
Thermal correction to Enthalpy 0.335991 Eh
Thermal correction to Gibbs Free Energy 0.257074 Eh
Sum of electronic and zero-point Energies -1961.888468 Eh
Sum of electronic and thermal Energies -1961.864779 Eh
Sum of electronic and thermal Enthalpies -1961.863835 Eh
Sum of electronic and thermal Free Energies -1961.942752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5270 4.9888 0.2715 7.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6238 -142.2887 -131.2162 -2.5627 17.8094 -4.9868

JOB |

Energies

Energy Value Units
SCF Done: -1962.19982588 Eh

Energy Value Units
HF -1962.1998259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5270 4.9888 0.2715 7.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6237 -142.2887 -131.2162 -2.5627 17.8094 -4.9868

JOB |

Energies

Energy Value Units
SCF Done: -1962.19982588 Eh

Energy Value Units
HF -1962.1998259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5270 4.9888 0.2715 7.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6237 -142.2887 -131.2162 -2.5627 17.8094 -4.9868

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1962.29528244 Eh

Energy Value Units
HF -1962.2952824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6596 5.0122 0.3000 7.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0925 -141.6327 -130.8240 -2.3779 17.7387 -4.6769

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