GENERAL INFO

Title: 000066594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 8 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: -2221.57727913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1971 -9.7418 0.2303 9.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0273 -170.5730 -209.7336 8.0127 -31.9439 -3.4360

JOB |

Energies

Energy Value Units
SCF Done: -2221.57727770 Eh
Zero-point correction 0.312827 Eh
Thermal correction to Energy 0.342598 Eh
Thermal correction to Enthalpy 0.343542 Eh
Thermal correction to Gibbs Free Energy 0.249651 Eh
Sum of electronic and zero-point Energies -2221.264451 Eh
Sum of electronic and thermal Energies -2221.234680 Eh
Sum of electronic and thermal Enthalpies -2221.233736 Eh
Sum of electronic and thermal Free Energies -2221.327626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1664 -9.7482 0.2470 9.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4935 -164.2798 -210.2419 7.5236 -31.9804 -3.4096

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