GENERAL INFO

Title: 000131459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 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: -1427.96969317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3770 2.5454 0.6773 2.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4874 -116.8956 -117.9134 -5.2030 3.2727 -0.1111

JOB |

Energies

Energy Value Units
SCF Done: -1427.96966400 Eh
Zero-point correction 0.292942 Eh
Thermal correction to Energy 0.311839 Eh
Thermal correction to Enthalpy 0.312783 Eh
Thermal correction to Gibbs Free Energy 0.242379 Eh
Sum of electronic and zero-point Energies -1427.676722 Eh
Sum of electronic and thermal Energies -1427.657825 Eh
Sum of electronic and thermal Enthalpies -1427.656881 Eh
Sum of electronic and thermal Free Energies -1427.727285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3624 -2.5643 0.6334 2.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0392 -116.8290 -119.2028 4.0966 -3.9931 0.7477

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