GENERAL INFO

Title: 000184565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 1 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: -928.572124040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2578 -0.8614 -0.0536 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2432 -78.8948 -83.5256 0.9589 -0.0791 0.3004

JOB |

Energies

Energy Value Units
SCF Done: -928.572107466 Eh
Zero-point correction 0.129690 Eh
Thermal correction to Energy 0.141107 Eh
Thermal correction to Enthalpy 0.142051 Eh
Thermal correction to Gibbs Free Energy 0.091066 Eh
Sum of electronic and zero-point Energies -928.442417 Eh
Sum of electronic and thermal Energies -928.431000 Eh
Sum of electronic and thermal Enthalpies -928.430056 Eh
Sum of electronic and thermal Free Energies -928.481042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2218 -1.0593 0.0023 5.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8517 -78.4473 -83.5453 1.6592 0.0031 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License