GENERAL INFO

Title: 000207106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1180.43322703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4516 -1.0958 -1.3862 9.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7119 -72.4197 -75.4714 6.0919 0.4421 -1.0694

JOB |

Energies

Energy Value Units
SCF Done: -1180.43334720 Eh
Zero-point correction 0.219585 Eh
Thermal correction to Energy 0.231846 Eh
Thermal correction to Enthalpy 0.232790 Eh
Thermal correction to Gibbs Free Energy 0.180948 Eh
Sum of electronic and zero-point Energies -1180.213762 Eh
Sum of electronic and thermal Energies -1180.201501 Eh
Sum of electronic and thermal Enthalpies -1180.200557 Eh
Sum of electronic and thermal Free Energies -1180.252400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5337 -1.5985 0.1795 11.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4734 -73.7650 -74.3726 5.2018 0.1305 -0.7131

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