GENERAL INFO

Title: 000203434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 2 S 4
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: -2160.86487294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2145 -1.1186 -2.2442 2.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2160 -119.8701 -134.3800 3.8922 6.6841 6.1044

JOB |

Energies

Energy Value Units
SCF Done: -2160.86474509 Eh
Zero-point correction 0.158160 Eh
Thermal correction to Energy 0.173886 Eh
Thermal correction to Enthalpy 0.174830 Eh
Thermal correction to Gibbs Free Energy 0.112376 Eh
Sum of electronic and zero-point Energies -2160.706585 Eh
Sum of electronic and thermal Energies -2160.690859 Eh
Sum of electronic and thermal Enthalpies -2160.689915 Eh
Sum of electronic and thermal Free Energies -2160.752369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6194 -0.3814 -2.2357 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7958 -123.8738 -126.5575 0.9826 6.3068 9.1993

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