GENERAL INFO

Title: 000081235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 4 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: -1915.15266147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7454 -2.2384 0.7771 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8388 -166.3482 -174.9558 -28.9012 7.8295 -0.9395

JOB |

Energies

Energy Value Units
SCF Done: -1915.15272844 Eh
Zero-point correction 0.268336 Eh
Thermal correction to Energy 0.293554 Eh
Thermal correction to Enthalpy 0.294498 Eh
Thermal correction to Gibbs Free Energy 0.210361 Eh
Sum of electronic and zero-point Energies -1914.884393 Eh
Sum of electronic and thermal Energies -1914.859175 Eh
Sum of electronic and thermal Enthalpies -1914.858231 Eh
Sum of electronic and thermal Free Energies -1914.942368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9984 2.0224 0.2676 3.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1364 -159.3201 -174.9201 -28.3045 -1.0538 -0.8472

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