GENERAL INFO

Title: 000109712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -2161.51538594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6682 6.6155 -0.3004 9.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5770 -188.6052 -191.8907 9.2357 6.2445 -14.3748

JOB |

Energies

Energy Value Units
SCF Done: -2161.51540373 Eh
Zero-point correction 0.290202 Eh
Thermal correction to Energy 0.318955 Eh
Thermal correction to Enthalpy 0.319899 Eh
Thermal correction to Gibbs Free Energy 0.228801 Eh
Sum of electronic and zero-point Energies -2161.225202 Eh
Sum of electronic and thermal Energies -2161.196449 Eh
Sum of electronic and thermal Enthalpies -2161.195505 Eh
Sum of electronic and thermal Free Energies -2161.286603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1547 -7.0771 0.5924 9.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1900 -186.7380 -190.4624 -14.9396 -6.7808 -14.0247

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