GENERAL INFO

Title: 000165254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 7 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: -1277.66952526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1512 -5.5576 6.7619 10.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9477 -111.1873 -111.9366 -17.3138 15.6261 -4.4509

JOB |

Energies

Energy Value Units
SCF Done: -1277.66949113 Eh
Zero-point correction 0.171389 Eh
Thermal correction to Energy 0.186418 Eh
Thermal correction to Enthalpy 0.187362 Eh
Thermal correction to Gibbs Free Energy 0.127512 Eh
Sum of electronic and zero-point Energies -1277.498102 Eh
Sum of electronic and thermal Energies -1277.483074 Eh
Sum of electronic and thermal Enthalpies -1277.482129 Eh
Sum of electronic and thermal Free Energies -1277.541979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7762 8.3538 -0.0228 10.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8580 -106.9843 -115.7349 26.5250 0.0365 0.0392

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