GENERAL INFO

Title: 000001387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 3 S 2
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: -1439.82109575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8698 5.1681 3.0255 7.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3173 -105.3869 -104.6071 13.8714 -14.8080 -2.2431

JOB |

Energies

Energy Value Units
SCF Done: -1439.82110542 Eh
Zero-point correction 0.153719 Eh
Thermal correction to Energy 0.169415 Eh
Thermal correction to Enthalpy 0.170359 Eh
Thermal correction to Gibbs Free Energy 0.108939 Eh
Sum of electronic and zero-point Energies -1439.667386 Eh
Sum of electronic and thermal Energies -1439.651691 Eh
Sum of electronic and thermal Enthalpies -1439.650747 Eh
Sum of electronic and thermal Free Energies -1439.712167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7392 -5.2727 3.0090 7.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7662 -104.7359 -105.3555 13.9432 14.9248 2.0439

Report data Creative Commons License
This HTML file Creative Commons License