GENERAL INFO

Title: 000227476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S
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: -887.871729022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5418 0.9506 -0.1087 2.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8694 -81.2530 -78.8862 9.0787 -0.7297 -0.2425

JOB |

Energies

Energy Value Units
SCF Done: -887.871728008 Eh
Zero-point correction 0.147735 Eh
Thermal correction to Energy 0.158978 Eh
Thermal correction to Enthalpy 0.159922 Eh
Thermal correction to Gibbs Free Energy 0.109930 Eh
Sum of electronic and zero-point Energies -887.723993 Eh
Sum of electronic and thermal Energies -887.712750 Eh
Sum of electronic and thermal Enthalpies -887.711806 Eh
Sum of electronic and thermal Free Energies -887.761798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4892 -1.0869 -0.0033 2.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6002 -80.5164 -78.9042 -10.3735 0.0152 0.0021

Report data Creative Commons License
This HTML file Creative Commons License