GENERAL INFO

Title: 000152190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -1098.07793216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6159 -6.2157 0.3968 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2096 -107.2762 -99.3668 -3.7961 -1.1910 -6.3380

JOB |

Energies

Energy Value Units
SCF Done: -1098.07801551 Eh
Zero-point correction 0.177254 Eh
Thermal correction to Energy 0.191531 Eh
Thermal correction to Enthalpy 0.192475 Eh
Thermal correction to Gibbs Free Energy 0.134347 Eh
Sum of electronic and zero-point Energies -1097.900762 Eh
Sum of electronic and thermal Energies -1097.886485 Eh
Sum of electronic and thermal Enthalpies -1097.885541 Eh
Sum of electronic and thermal Free Energies -1097.943669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3554 -5.9248 -1.9857 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6148 -100.6809 -104.4514 -1.7986 -4.8652 -7.3780

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