GENERAL INFO

Title: 000096036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1180.06549476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5921 5.3558 -1.4070 7.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5290 -85.9696 -83.2978 -9.2735 -0.7894 1.7632

JOB |

Energies

Energy Value Units
SCF Done: -1180.06542718 Eh
Zero-point correction 0.206168 Eh
Thermal correction to Energy 0.219381 Eh
Thermal correction to Enthalpy 0.220325 Eh
Thermal correction to Gibbs Free Energy 0.164432 Eh
Sum of electronic and zero-point Energies -1179.859259 Eh
Sum of electronic and thermal Energies -1179.846046 Eh
Sum of electronic and thermal Enthalpies -1179.845102 Eh
Sum of electronic and thermal Free Energies -1179.900996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0176 4.9209 -1.5408 7.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9002 -82.1869 -83.8096 -7.4436 0.1082 1.5086

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