GENERAL INFO

Title: 000066623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3 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: -965.757733520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7599 -2.0639 -0.9605 7.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3690 -69.0508 -85.3131 -1.2326 -6.9845 -2.3786

JOB |

Energies

Energy Value Units
SCF Done: -965.757726356 Eh
Zero-point correction 0.142378 Eh
Thermal correction to Energy 0.154879 Eh
Thermal correction to Enthalpy 0.155824 Eh
Thermal correction to Gibbs Free Energy 0.104247 Eh
Sum of electronic and zero-point Energies -965.615348 Eh
Sum of electronic and thermal Energies -965.602847 Eh
Sum of electronic and thermal Enthalpies -965.601903 Eh
Sum of electronic and thermal Free Energies -965.653479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8083 1.6738 1.3137 7.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1754 -68.6630 -86.1199 0.5119 6.5366 -0.8713

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