GENERAL INFO

Title: 000008482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1043.05843299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5444 -4.0395 -2.8372 6.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9653 -89.2123 -93.2930 15.0433 -15.5546 -1.4317

JOB |

Energies

Energy Value Units
SCF Done: -1043.05843908 Eh
Zero-point correction 0.174422 Eh
Thermal correction to Energy 0.188664 Eh
Thermal correction to Enthalpy 0.189608 Eh
Thermal correction to Gibbs Free Energy 0.131993 Eh
Sum of electronic and zero-point Energies -1042.884017 Eh
Sum of electronic and thermal Energies -1042.869775 Eh
Sum of electronic and thermal Enthalpies -1042.868831 Eh
Sum of electronic and thermal Free Energies -1042.926446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5525 3.9361 2.9665 6.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4371 -89.5607 -94.0595 -16.3298 14.5663 -0.9816

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