GENERAL INFO

Title: 000237922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3S
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: -1003.97148217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 6.4639 0.8798 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8972 -90.7839 -83.0981 6.8162 2.0441 -1.5802

JOB |

Energies

Energy Value Units
SCF Done: -1003.97149198 Eh
Zero-point correction 0.148735 Eh
Thermal correction to Energy 0.161982 Eh
Thermal correction to Enthalpy 0.162926 Eh
Thermal correction to Gibbs Free Energy 0.106692 Eh
Sum of electronic and zero-point Energies -1003.822757 Eh
Sum of electronic and thermal Energies -1003.809510 Eh
Sum of electronic and thermal Enthalpies -1003.808566 Eh
Sum of electronic and thermal Free Energies -1003.864800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6618 -6.5107 0.0018 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4066 -93.7434 -82.9096 -9.0278 -0.0382 0.0082

Report data Creative Commons License
This HTML file Creative Commons License