GENERAL INFO

Title: 000039661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -623.862918308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9541 1.2574 -0.0004 4.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1628 -41.8126 -43.2789 0.6916 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -623.862906392 Eh
Zero-point correction 0.068305 Eh
Thermal correction to Energy 0.074246 Eh
Thermal correction to Enthalpy 0.075190 Eh
Thermal correction to Gibbs Free Energy 0.038450 Eh
Sum of electronic and zero-point Energies -623.794601 Eh
Sum of electronic and thermal Energies -623.788661 Eh
Sum of electronic and thermal Enthalpies -623.787717 Eh
Sum of electronic and thermal Free Energies -623.824457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9975 1.1112 0.0001 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6434 -41.2758 -43.2789 -1.7256 -0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License