GENERAL INFO

Title: 000250229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2S
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: -859.362776406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8034 4.0328 0.2960 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7725 -85.9856 -81.0706 10.0246 1.9591 0.5181

JOB |

Energies

Energy Value Units
SCF Done: -859.362763298 Eh
Zero-point correction 0.241043 Eh
Thermal correction to Energy 0.253093 Eh
Thermal correction to Enthalpy 0.254037 Eh
Thermal correction to Gibbs Free Energy 0.202569 Eh
Sum of electronic and zero-point Energies -859.121720 Eh
Sum of electronic and thermal Energies -859.109670 Eh
Sum of electronic and thermal Enthalpies -859.108726 Eh
Sum of electronic and thermal Free Energies -859.160195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3302 -3.6174 -0.1884 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7634 -81.8067 -80.9800 -9.6138 -1.8213 1.0972

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