GENERAL INFO

Title: 000257651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O6S2
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: -2050.46245241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2023 7.7540 -7.3646 10.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0850 -153.9482 -193.7256 -1.2830 2.2795 21.0234

JOB |

Energies

Energy Value Units
SCF Done: -2050.46235673 Eh
Zero-point correction 0.308273 Eh
Thermal correction to Energy 0.335257 Eh
Thermal correction to Enthalpy 0.336201 Eh
Thermal correction to Gibbs Free Energy 0.245934 Eh
Sum of electronic and zero-point Energies -2050.154084 Eh
Sum of electronic and thermal Energies -2050.127100 Eh
Sum of electronic and thermal Enthalpies -2050.126155 Eh
Sum of electronic and thermal Free Energies -2050.216423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 8.7767 -6.1120 10.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0585 -160.2588 -184.3310 -0.4582 -0.3788 24.1056

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