GENERAL INFO

Title: 000040302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 S 1
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: -854.629834825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1510 -0.6060 -0.0274 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9004 -67.1374 -84.0289 -8.0723 -0.1955 0.5974

JOB |

Energies

Energy Value Units
SCF Done: -854.629837438 Eh
Zero-point correction 0.149704 Eh
Thermal correction to Energy 0.160119 Eh
Thermal correction to Enthalpy 0.161063 Eh
Thermal correction to Gibbs Free Energy 0.112792 Eh
Sum of electronic and zero-point Energies -854.480134 Eh
Sum of electronic and thermal Energies -854.469718 Eh
Sum of electronic and thermal Enthalpies -854.468774 Eh
Sum of electronic and thermal Free Energies -854.517045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1199 0.7079 0.0179 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2534 -66.1697 -84.0487 8.5898 0.1104 0.0053

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