GENERAL INFO

Title: 000132362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74762
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: -1178.88042008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4862 -2.9612 -4.9860 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2697 -83.2579 -83.1364 5.1810 7.2711 0.0839

JOB |

Energies

Energy Value Units
SCF Done: -1178.88047511 Eh
Zero-point correction 0.182988 Eh
Thermal correction to Energy 0.195879 Eh
Thermal correction to Enthalpy 0.196823 Eh
Thermal correction to Gibbs Free Energy 0.140831 Eh
Sum of electronic and zero-point Energies -1178.697487 Eh
Sum of electronic and thermal Energies -1178.684596 Eh
Sum of electronic and thermal Enthalpies -1178.683652 Eh
Sum of electronic and thermal Free Energies -1178.739644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6710 5.7459 0.6334 5.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0408 -80.3119 -83.2601 -9.8842 -0.3070 0.3202

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