GENERAL INFO

Title: 000031709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2 S 2
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: -1348.73909008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -3.0382 -0.0098 5.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1886 -91.2989 -102.2579 -17.6523 0.7529 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -1348.73908569 Eh
Zero-point correction 0.165362 Eh
Thermal correction to Energy 0.178339 Eh
Thermal correction to Enthalpy 0.179283 Eh
Thermal correction to Gibbs Free Energy 0.122623 Eh
Sum of electronic and zero-point Energies -1348.573723 Eh
Sum of electronic and thermal Energies -1348.560747 Eh
Sum of electronic and thermal Enthalpies -1348.559802 Eh
Sum of electronic and thermal Free Energies -1348.616463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1137 3.0936 -0.0170 5.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2083 -91.4978 -102.2504 -18.8097 -0.8547 0.1264

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