GENERAL INFO

Title: 000260077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O6S2
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: -1896.09342539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1635 -8.1601 2.7667 8.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8573 -144.6637 -158.1323 24.7261 -7.3862 5.7534

JOB |

Energies

Energy Value Units
SCF Done: -1896.09343281 Eh
Zero-point correction 0.246916 Eh
Thermal correction to Energy 0.270150 Eh
Thermal correction to Enthalpy 0.271094 Eh
Thermal correction to Gibbs Free Energy 0.189762 Eh
Sum of electronic and zero-point Energies -1895.846517 Eh
Sum of electronic and thermal Energies -1895.823283 Eh
Sum of electronic and thermal Enthalpies -1895.822339 Eh
Sum of electronic and thermal Free Energies -1895.903671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5603 -7.2082 -1.6866 8.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5522 -176.5718 -154.1989 -11.2141 -4.2405 -2.8623

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