GENERAL INFO

Title: 000099602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1371.54927837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0313 -5.8037 2.7600 6.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4601 -124.1910 -104.0450 -4.8801 3.7529 6.0494

JOB |

Energies

Energy Value Units
SCF Done: -1371.54928038 Eh
Zero-point correction 0.259257 Eh
Thermal correction to Energy 0.275161 Eh
Thermal correction to Enthalpy 0.276106 Eh
Thermal correction to Gibbs Free Energy 0.214151 Eh
Sum of electronic and zero-point Energies -1371.290024 Eh
Sum of electronic and thermal Energies -1371.274119 Eh
Sum of electronic and thermal Enthalpies -1371.273175 Eh
Sum of electronic and thermal Free Energies -1371.335129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2075 -5.6998 -1.9845 6.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1655 -118.7680 -103.4030 7.9200 3.2204 -2.1727

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