GENERAL INFO

Title: 000262957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3S2
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: -1401.93330639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1683 0.0167 -1.2472 7.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2532 -86.8272 -105.4149 -0.0805 6.5443 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -1401.93331355 Eh
Zero-point correction 0.148388 Eh
Thermal correction to Energy 0.163259 Eh
Thermal correction to Enthalpy 0.164203 Eh
Thermal correction to Gibbs Free Energy 0.103387 Eh
Sum of electronic and zero-point Energies -1401.784926 Eh
Sum of electronic and thermal Energies -1401.770055 Eh
Sum of electronic and thermal Enthalpies -1401.769111 Eh
Sum of electronic and thermal Free Energies -1401.829926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9783 -2.0620 0.0199 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6655 -103.0464 -86.8267 -7.1101 0.0783 0.1230

Report data Creative Commons License
This HTML file Creative Commons License