GENERAL INFO

Title: 000101238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80907
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: -965.675454758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0561 0.9757 3.5984 6.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2825 -73.7501 -82.5486 -2.1542 8.6383 -3.8160

JOB |

Energies

Energy Value Units
SCF Done: -965.675455957 Eh
Zero-point correction 0.140493 Eh
Thermal correction to Energy 0.152472 Eh
Thermal correction to Enthalpy 0.153416 Eh
Thermal correction to Gibbs Free Energy 0.102516 Eh
Sum of electronic and zero-point Energies -965.534963 Eh
Sum of electronic and thermal Energies -965.522984 Eh
Sum of electronic and thermal Enthalpies -965.522040 Eh
Sum of electronic and thermal Free Energies -965.572940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0149 0.8928 3.6768 6.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6944 -73.7431 -83.2541 -2.4347 7.9019 -3.6486

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