GENERAL INFO

Title: 000216613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5S
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: -943.200646344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3748 -0.2481 0.9056 3.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9195 -86.0813 -85.3494 3.0813 -1.7384 1.8672

JOB |

Energies

Energy Value Units
SCF Done: -943.200631368 Eh
Zero-point correction 0.164959 Eh
Thermal correction to Energy 0.177294 Eh
Thermal correction to Enthalpy 0.178238 Eh
Thermal correction to Gibbs Free Energy 0.126760 Eh
Sum of electronic and zero-point Energies -943.035673 Eh
Sum of electronic and thermal Energies -943.023338 Eh
Sum of electronic and thermal Enthalpies -943.022393 Eh
Sum of electronic and thermal Free Energies -943.073871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3523 0.4744 0.8991 3.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3751 -85.3605 -85.3874 5.9449 1.6048 -1.6211

Report data Creative Commons License
This HTML file Creative Commons License