GENERAL INFO

Title: 000034169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 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: -1178.86658774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1592 -1.5097 -0.0195 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0613 -83.0551 -85.3683 -6.1089 -0.0654 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1178.86658722 Eh
Zero-point correction 0.181393 Eh
Thermal correction to Energy 0.194362 Eh
Thermal correction to Enthalpy 0.195306 Eh
Thermal correction to Gibbs Free Energy 0.140050 Eh
Sum of electronic and zero-point Energies -1178.685194 Eh
Sum of electronic and thermal Energies -1178.672225 Eh
Sum of electronic and thermal Enthalpies -1178.671281 Eh
Sum of electronic and thermal Free Energies -1178.726537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1637 -1.4971 0.0211 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3998 -82.0664 -85.3682 7.4037 -0.0811 -0.0409

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