GENERAL INFO

Title: 000195251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 2 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: -965.670227619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7379 -1.0216 -0.0252 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0308 -98.8727 -81.7350 3.2634 -0.1793 -0.9563

JOB |

Energies

Energy Value Units
SCF Done: -965.670225446 Eh
Zero-point correction 0.131350 Eh
Thermal correction to Energy 0.140678 Eh
Thermal correction to Enthalpy 0.141622 Eh
Thermal correction to Gibbs Free Energy 0.096171 Eh
Sum of electronic and zero-point Energies -965.538875 Eh
Sum of electronic and thermal Energies -965.529548 Eh
Sum of electronic and thermal Enthalpies -965.528603 Eh
Sum of electronic and thermal Free Energies -965.574054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8440 0.6729 0.0028 2.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9210 -98.9202 -81.6865 1.7277 -0.0043 -0.0048

Report data Creative Commons License
This HTML file Creative Commons License