GENERAL INFO

Title: 000045779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.384602547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4957 2.8091 -1.2703 6.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
86.9730 -83.0051 -82.2908 -23.6354 -14.8402 2.8472

JOB |

Energies

Energy Value Units
SCF Done: -981.384589336 Eh
Zero-point correction 0.415111 Eh
Thermal correction to Energy 0.436130 Eh
Thermal correction to Enthalpy 0.437074 Eh
Thermal correction to Gibbs Free Energy 0.363552 Eh
Sum of electronic and zero-point Energies -980.969479 Eh
Sum of electronic and thermal Energies -980.948459 Eh
Sum of electronic and thermal Enthalpies -980.947515 Eh
Sum of electronic and thermal Free Energies -981.021038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7871 1.2990 2.4014 5.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
91.1067 -83.2734 -87.1267 0.4151 -1.5614 -0.2535

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