GENERAL INFO

Title: 000040087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25854
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: -1039.13200986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4463 3.5687 -0.0001 6.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1773 -84.7332 -99.0647 0.3176 0.0013 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1039.13198125 Eh
Zero-point correction 0.163773 Eh
Thermal correction to Energy 0.176969 Eh
Thermal correction to Enthalpy 0.177913 Eh
Thermal correction to Gibbs Free Energy 0.122166 Eh
Sum of electronic and zero-point Energies -1038.968209 Eh
Sum of electronic and thermal Energies -1038.955012 Eh
Sum of electronic and thermal Enthalpies -1038.954068 Eh
Sum of electronic and thermal Free Energies -1039.009815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2892 -3.7980 0.0001 6.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5661 -85.6214 -99.0647 -0.7830 -0.0006 -0.0004

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