GENERAL INFO

Title: 000264786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4S3
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: -1606.45854569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9372 4.0499 0.9538 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9917 -94.4059 -93.3761 4.5773 -0.3384 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1606.45848225 Eh
Zero-point correction 0.113779 Eh
Thermal correction to Energy 0.126778 Eh
Thermal correction to Enthalpy 0.127722 Eh
Thermal correction to Gibbs Free Energy 0.072513 Eh
Sum of electronic and zero-point Energies -1606.344704 Eh
Sum of electronic and thermal Energies -1606.331705 Eh
Sum of electronic and thermal Enthalpies -1606.330760 Eh
Sum of electronic and thermal Free Energies -1606.385969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3492 -4.5193 0.0135 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1465 -95.6088 -93.5027 -3.3502 0.0870 0.0088

Report data Creative Commons License
This HTML file Creative Commons License