GENERAL INFO

Title: 000051395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 4 O 1 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: -1039.12510944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5224 5.5091 0.0003 6.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1876 -84.4431 -98.6784 2.6739 0.0065 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1039.12511173 Eh
Zero-point correction 0.163317 Eh
Thermal correction to Energy 0.175582 Eh
Thermal correction to Enthalpy 0.176527 Eh
Thermal correction to Gibbs Free Energy 0.123201 Eh
Sum of electronic and zero-point Energies -1038.961795 Eh
Sum of electronic and thermal Energies -1038.949529 Eh
Sum of electronic and thermal Enthalpies -1038.948585 Eh
Sum of electronic and thermal Free Energies -1039.001911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6878 5.4303 0.0003 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2037 -83.6502 -98.6785 -0.0905 0.0066 -0.0020

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