GENERAL INFO

Title: 000278102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3S
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: -964.719478733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0707 -2.8755 -0.2401 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8683 -77.9640 -76.6810 -2.1207 -0.1422 0.1374

JOB |

Energies

Energy Value Units
SCF Done: -964.719481788 Eh
Zero-point correction 0.121214 Eh
Thermal correction to Energy 0.132733 Eh
Thermal correction to Enthalpy 0.133677 Eh
Thermal correction to Gibbs Free Energy 0.081148 Eh
Sum of electronic and zero-point Energies -964.598268 Eh
Sum of electronic and thermal Energies -964.586749 Eh
Sum of electronic and thermal Enthalpies -964.585804 Eh
Sum of electronic and thermal Free Energies -964.638334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0937 2.8606 0.0309 4.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0459 -77.2570 -76.7123 -2.2744 0.0466 -0.1338

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