GENERAL INFO

Title: 000031430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -978.327344870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 1.0365 -0.4673 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7120 -103.6746 -104.0204 12.0856 -2.8651 -4.4047

JOB |

Energies

Energy Value Units
SCF Done: -978.327360672 Eh
Zero-point correction 0.341315 Eh
Thermal correction to Energy 0.361468 Eh
Thermal correction to Enthalpy 0.362413 Eh
Thermal correction to Gibbs Free Energy 0.288020 Eh
Sum of electronic and zero-point Energies -977.986046 Eh
Sum of electronic and thermal Energies -977.965892 Eh
Sum of electronic and thermal Enthalpies -977.964948 Eh
Sum of electronic and thermal Free Energies -978.039340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8901 -0.9211 0.6937 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6339 -106.0374 -102.2326 -11.0345 5.4023 -3.8004

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