GENERAL INFO

Title: 000128045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -963.022518122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5222 3.4741 -1.0289 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4134 -86.4392 -82.9327 4.6287 -1.8581 1.4579

JOB |

Energies

Energy Value Units
SCF Done: -963.022490121 Eh
Zero-point correction 0.152674 Eh
Thermal correction to Energy 0.164515 Eh
Thermal correction to Enthalpy 0.165460 Eh
Thermal correction to Gibbs Free Energy 0.114726 Eh
Sum of electronic and zero-point Energies -962.869816 Eh
Sum of electronic and thermal Energies -962.857975 Eh
Sum of electronic and thermal Enthalpies -962.857031 Eh
Sum of electronic and thermal Free Energies -962.907764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9071 4.0118 0.9948 5.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8269 -83.7119 -82.9637 -8.6352 -1.7174 -1.1700

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