GENERAL INFO

Title: Mecarbam_CONF305_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388264
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

JOB |

Energies

Energy Value Units
SCF Done: -1962.17729621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 0.5829 0.7396 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139

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Energies

Energy Value Units
SCF Done: -1962.17729621 Eh
Zero-point correction 0.311159 Eh
Thermal correction to Energy 0.335440 Eh
Thermal correction to Enthalpy 0.336385 Eh
Thermal correction to Gibbs Free Energy 0.252533 Eh
Sum of electronic and zero-point Energies -1961.866137 Eh
Sum of electronic and thermal Energies -1961.841856 Eh
Sum of electronic and thermal Enthalpies -1961.840912 Eh
Sum of electronic and thermal Free Energies -1961.924764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 0.5829 0.7396 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1284 -134.1005 -143.7277 -2.1342 6.2446 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -1962.17729621 Eh

Energy Value Units
HF -1962.1772962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 0.5829 0.7396 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139

JOB |

Energies

Energy Value Units
SCF Done: -1962.17729621 Eh

Energy Value Units
HF -1962.1772962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9788 0.5829 0.7396 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1962.27481330 Eh

Energy Value Units
HF -1962.2748133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 0.7009 0.6460 2.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9314 -133.8215 -142.6575 -1.9674 6.2294 -1.5058

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