GENERAL INFO

Title: 000218173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3S3
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: -1840.18455459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8056 2.1346 -0.9042 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8541 -110.1793 -117.3584 4.0476 -7.2360 -5.9884

JOB |

Energies

Energy Value Units
SCF Done: -1840.18445793 Eh
Zero-point correction 0.196065 Eh
Thermal correction to Energy 0.215755 Eh
Thermal correction to Enthalpy 0.216699 Eh
Thermal correction to Gibbs Free Energy 0.144185 Eh
Sum of electronic and zero-point Energies -1839.988393 Eh
Sum of electronic and thermal Energies -1839.968703 Eh
Sum of electronic and thermal Enthalpies -1839.967759 Eh
Sum of electronic and thermal Free Energies -1840.040273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5373 2.5796 0.8301 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9805 -109.0309 -119.9494 -4.5798 -6.6662 3.6321

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