GENERAL INFO

Title: 000291282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NOS2
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: -1394.95953867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8556 -0.8945 -0.7301 1.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9541 -117.7010 -112.9704 8.8823 0.5330 -1.7901

JOB |

Energies

Energy Value Units
SCF Done: -1394.95954612 Eh
Zero-point correction 0.305649 Eh
Thermal correction to Energy 0.325830 Eh
Thermal correction to Enthalpy 0.326775 Eh
Thermal correction to Gibbs Free Energy 0.253478 Eh
Sum of electronic and zero-point Energies -1394.653897 Eh
Sum of electronic and thermal Energies -1394.633716 Eh
Sum of electronic and thermal Enthalpies -1394.632771 Eh
Sum of electronic and thermal Free Energies -1394.706068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 -1.0183 -0.5318 1.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9487 -117.5618 -112.4702 8.5693 -1.0765 -0.4173

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