GENERAL INFO

Title: 000018794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4 S 3
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: -2022.07271641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6143 -4.4120 -4.3014 10.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0114 -147.1914 -131.6276 23.3798 -15.7432 -5.9691

JOB |

Energies

Energy Value Units
SCF Done: -2022.07273393 Eh
Zero-point correction 0.164051 Eh
Thermal correction to Energy 0.184791 Eh
Thermal correction to Enthalpy 0.185736 Eh
Thermal correction to Gibbs Free Energy 0.110855 Eh
Sum of electronic and zero-point Energies -2021.908683 Eh
Sum of electronic and thermal Energies -2021.887943 Eh
Sum of electronic and thermal Enthalpies -2021.886998 Eh
Sum of electronic and thermal Free Energies -2021.961879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1559 -6.0809 2.9456 10.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5394 -147.7527 -130.7052 -21.8236 -20.2824 1.3704

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