GENERAL INFO

Title: 000284029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NOS2
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: -1392.60902884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5467 -0.3597 -0.2768 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9153 -113.7991 -106.6211 9.2888 0.4734 -1.7804

JOB |

Energies

Energy Value Units
SCF Done: -1392.60900138 Eh
Zero-point correction 0.263935 Eh
Thermal correction to Energy 0.282060 Eh
Thermal correction to Enthalpy 0.283004 Eh
Thermal correction to Gibbs Free Energy 0.213394 Eh
Sum of electronic and zero-point Energies -1392.345067 Eh
Sum of electronic and thermal Energies -1392.326941 Eh
Sum of electronic and thermal Enthalpies -1392.325997 Eh
Sum of electronic and thermal Free Energies -1392.395608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5199 -0.5455 -0.3081 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1627 -107.0894 -113.1375 -1.9832 -9.2400 -2.2635

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