GENERAL INFO

Title: 000078063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1022.06512206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0193 -0.0008 -0.4548 8.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8036 -86.6558 -87.9333 0.0078 11.8361 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1022.06511451 Eh
Zero-point correction 0.165856 Eh
Thermal correction to Energy 0.178977 Eh
Thermal correction to Enthalpy 0.179922 Eh
Thermal correction to Gibbs Free Energy 0.123674 Eh
Sum of electronic and zero-point Energies -1021.899259 Eh
Sum of electronic and thermal Energies -1021.886137 Eh
Sum of electronic and thermal Enthalpies -1021.885193 Eh
Sum of electronic and thermal Free Energies -1021.941441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0257 -0.0001 -0.3199 8.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1587 -86.6558 -88.3833 -0.0025 -11.0244 0.0006

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