GENERAL INFO

Title: 000042812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 4 S 2
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: -1668.53419517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3248 -1.1057 -1.9976 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5528 -115.4362 -135.3228 1.3062 -5.5129 -0.4543

JOB |

Energies

Energy Value Units
SCF Done: -1668.53420140 Eh
Zero-point correction 0.202594 Eh
Thermal correction to Energy 0.222834 Eh
Thermal correction to Enthalpy 0.223778 Eh
Thermal correction to Gibbs Free Energy 0.149926 Eh
Sum of electronic and zero-point Energies -1668.331607 Eh
Sum of electronic and thermal Energies -1668.311368 Eh
Sum of electronic and thermal Enthalpies -1668.310424 Eh
Sum of electronic and thermal Free Energies -1668.384276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1755 1.4492 1.7854 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9797 -115.4768 -134.4951 1.5336 5.8263 -2.8749

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