GENERAL INFO

Title: 000117887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 8 S 1
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: -1877.93039520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1664 -2.9310 -1.6082 12.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1769 -188.9885 -190.1478 -40.4742 8.1481 2.8330

JOB |

Energies

Energy Value Units
SCF Done: -1877.93033739 Eh
Zero-point correction 0.310036 Eh
Thermal correction to Energy 0.336093 Eh
Thermal correction to Enthalpy 0.337037 Eh
Thermal correction to Gibbs Free Energy 0.254595 Eh
Sum of electronic and zero-point Energies -1877.620301 Eh
Sum of electronic and thermal Energies -1877.594245 Eh
Sum of electronic and thermal Enthalpies -1877.593300 Eh
Sum of electronic and thermal Free Energies -1877.675742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2255 3.0179 0.8003 12.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5160 -186.7484 -191.7297 36.2443 -15.8698 3.3690

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