GENERAL INFO

Title: 000123411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 1 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: -606.582957059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2630 -2.0812 -0.0109 3.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1759 -39.1573 -42.3573 -4.2401 -0.0195 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -606.582950807 Eh
Zero-point correction 0.055901 Eh
Thermal correction to Energy 0.061127 Eh
Thermal correction to Enthalpy 0.062071 Eh
Thermal correction to Gibbs Free Energy 0.026446 Eh
Sum of electronic and zero-point Energies -606.527050 Eh
Sum of electronic and thermal Energies -606.521824 Eh
Sum of electronic and thermal Enthalpies -606.520880 Eh
Sum of electronic and thermal Free Energies -606.556505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6031 1.4129 0.0028 3.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1362 -37.5580 -42.3574 1.6405 -0.0040 -0.0005

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