GENERAL INFO

Title: 000170453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 18 N 2 O 10 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: -2694.79983292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 -4.2900 -4.1131 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5830 -247.0283 -255.7408 -7.3602 19.6902 -18.4821

JOB |

Energies

Energy Value Units
SCF Done: -2694.79972801 Eh
Zero-point correction 0.400997 Eh
Thermal correction to Energy 0.438282 Eh
Thermal correction to Enthalpy 0.439226 Eh
Thermal correction to Gibbs Free Energy 0.323967 Eh
Sum of electronic and zero-point Energies -2694.398731 Eh
Sum of electronic and thermal Energies -2694.361446 Eh
Sum of electronic and thermal Enthalpies -2694.360502 Eh
Sum of electronic and thermal Free Energies -2694.475761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 -3.6555 -4.7615 6.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6405 -238.4536 -261.5121 -14.1717 16.9316 -16.1400

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