GENERAL INFO

Title: 000130303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -665.534938496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5039 1.9653 2.6494 3.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3761 -47.3110 -52.7818 7.6980 -5.3724 -2.2035

JOB |

Energies

Energy Value Units
SCF Done: -665.534937974 Eh
Zero-point correction 0.139741 Eh
Thermal correction to Energy 0.149293 Eh
Thermal correction to Enthalpy 0.150238 Eh
Thermal correction to Gibbs Free Energy 0.103087 Eh
Sum of electronic and zero-point Energies -665.395197 Eh
Sum of electronic and thermal Energies -665.385645 Eh
Sum of electronic and thermal Enthalpies -665.384700 Eh
Sum of electronic and thermal Free Energies -665.431851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4357 1.0540 3.1577 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6108 -46.1428 -53.2179 9.1744 -0.9854 -0.7746

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