GENERAL INFO

Title: 000097589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 5 O 2 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: -1168.07991843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3737 3.5607 -1.5220 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6662 -108.0479 -111.7195 -0.1024 -21.0801 8.4384

JOB |

Energies

Energy Value Units
SCF Done: -1168.07996259 Eh
Zero-point correction 0.152973 Eh
Thermal correction to Energy 0.170339 Eh
Thermal correction to Enthalpy 0.171284 Eh
Thermal correction to Gibbs Free Energy 0.104861 Eh
Sum of electronic and zero-point Energies -1167.926990 Eh
Sum of electronic and thermal Energies -1167.909623 Eh
Sum of electronic and thermal Enthalpies -1167.908679 Eh
Sum of electronic and thermal Free Energies -1167.975102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 2.8476 2.4820 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3336 -119.6560 -101.5384 18.5861 -11.1436 -1.9457

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