GENERAL INFO

Title: 000066812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1005.00292204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3377 0.1116 0.8636 7.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3714 -70.0600 -91.4324 0.2217 9.9584 0.0877

JOB |

Energies

Energy Value Units
SCF Done: -1005.00292326 Eh
Zero-point correction 0.168361 Eh
Thermal correction to Energy 0.183315 Eh
Thermal correction to Enthalpy 0.184259 Eh
Thermal correction to Gibbs Free Energy 0.126593 Eh
Sum of electronic and zero-point Energies -1004.834563 Eh
Sum of electronic and thermal Energies -1004.819608 Eh
Sum of electronic and thermal Enthalpies -1004.818664 Eh
Sum of electronic and thermal Free Energies -1004.876330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3118 -0.0094 1.0657 7.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0629 -70.0517 -92.0326 -0.0854 9.5267 -0.0081

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