GENERAL INFO

Title: 000090155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -782.062282802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3298 -2.4817 0.3018 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1390 -67.5672 -68.9736 2.4673 7.6088 2.2162

JOB |

Energies

Energy Value Units
SCF Done: -782.062286801 Eh
Zero-point correction 0.198952 Eh
Thermal correction to Energy 0.211942 Eh
Thermal correction to Enthalpy 0.212886 Eh
Thermal correction to Gibbs Free Energy 0.159205 Eh
Sum of electronic and zero-point Energies -781.863335 Eh
Sum of electronic and thermal Energies -781.850345 Eh
Sum of electronic and thermal Enthalpies -781.849401 Eh
Sum of electronic and thermal Free Energies -781.903082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9848 2.7773 0.1663 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8000 -68.5933 -68.9324 7.6325 -8.1197 -1.2415

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