GENERAL INFO

Title: 000066667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39230
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: -965.704661676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1883 -2.4243 -0.9796 4.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2670 -64.1151 -81.3416 -1.1961 -7.8091 -0.5908

JOB |

Energies

Energy Value Units
SCF Done: -965.704656870 Eh
Zero-point correction 0.141463 Eh
Thermal correction to Energy 0.153971 Eh
Thermal correction to Enthalpy 0.154915 Eh
Thermal correction to Gibbs Free Energy 0.102935 Eh
Sum of electronic and zero-point Energies -965.563194 Eh
Sum of electronic and thermal Energies -965.550686 Eh
Sum of electronic and thermal Enthalpies -965.549742 Eh
Sum of electronic and thermal Free Energies -965.601722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5626 1.7249 1.1539 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8851 -64.4418 -82.2430 -1.6245 7.5977 0.9203

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