GENERAL INFO

Title: 000064456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 S 1
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: -975.967156143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2723 0.8649 -1.2715 1.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5436 -104.2566 -98.2189 -8.2571 2.8612 1.1732

JOB |

Energies

Energy Value Units
SCF Done: -975.966896389 Eh
Zero-point correction 0.301919 Eh
Thermal correction to Energy 0.316101 Eh
Thermal correction to Enthalpy 0.317045 Eh
Thermal correction to Gibbs Free Energy 0.261429 Eh
Sum of electronic and zero-point Energies -975.664978 Eh
Sum of electronic and thermal Energies -975.650795 Eh
Sum of electronic and thermal Enthalpies -975.649851 Eh
Sum of electronic and thermal Free Energies -975.705467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1239 1.1673 1.1666 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7673 -101.6248 -98.0507 10.3309 1.5424 0.0700

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