GENERAL INFO

Title: 000229031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -856.025770443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 0.2483 0.3241 1.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4670 -72.8797 -73.2299 0.8212 -2.9104 0.6957

JOB |

Energies

Energy Value Units
SCF Done: -856.025763354 Eh
Zero-point correction 0.189161 Eh
Thermal correction to Energy 0.199726 Eh
Thermal correction to Enthalpy 0.200670 Eh
Thermal correction to Gibbs Free Energy 0.151552 Eh
Sum of electronic and zero-point Energies -855.836603 Eh
Sum of electronic and thermal Energies -855.826037 Eh
Sum of electronic and thermal Enthalpies -855.825093 Eh
Sum of electronic and thermal Free Energies -855.874212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 -0.1608 0.3668 1.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1022 -72.8640 -72.9545 1.1775 2.9089 -0.4415

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