GENERAL INFO

Title: 000079206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -1275.81931884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 -1.2571 -0.0560 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5125 -86.4502 -102.8724 -9.4979 -0.3620 0.5450

JOB |

Energies

Energy Value Units
SCF Done: -1275.81931330 Eh
Zero-point correction 0.189602 Eh
Thermal correction to Energy 0.203293 Eh
Thermal correction to Enthalpy 0.204237 Eh
Thermal correction to Gibbs Free Energy 0.146633 Eh
Sum of electronic and zero-point Energies -1275.629711 Eh
Sum of electronic and thermal Energies -1275.616020 Eh
Sum of electronic and thermal Enthalpies -1275.615076 Eh
Sum of electronic and thermal Free Energies -1275.672680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 -1.2546 0.0041 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3743 -85.7823 -102.8889 8.7807 -0.0182 0.0041

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