GENERAL INFO

Title: 000229266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5S
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: -867.091825643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8562 3.4230 -0.0833 5.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0563 -63.3725 -74.3168 3.9033 0.7401 2.1802

JOB |

Energies

Energy Value Units
SCF Done: -867.091838728 Eh
Zero-point correction 0.152332 Eh
Thermal correction to Energy 0.164657 Eh
Thermal correction to Enthalpy 0.165601 Eh
Thermal correction to Gibbs Free Energy 0.114554 Eh
Sum of electronic and zero-point Energies -866.939507 Eh
Sum of electronic and thermal Energies -866.927182 Eh
Sum of electronic and thermal Enthalpies -866.926238 Eh
Sum of electronic and thermal Free Energies -866.977285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9758 3.2481 0.0142 5.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1872 -62.1122 -74.5614 2.9948 -0.0274 -0.0474

Report data Creative Commons License
This HTML file Creative Commons License