GENERAL INFO

Title: 000066546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 6 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: -2066.44388809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9352 1.0216 -2.4628 8.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2566 -195.8492 -187.2838 5.0349 5.2559 -0.3005

JOB |

Energies

Energy Value Units
SCF Done: -2066.44393033 Eh
Zero-point correction 0.295743 Eh
Thermal correction to Energy 0.323968 Eh
Thermal correction to Enthalpy 0.324913 Eh
Thermal correction to Gibbs Free Energy 0.235369 Eh
Sum of electronic and zero-point Energies -2066.148187 Eh
Sum of electronic and thermal Energies -2066.119962 Eh
Sum of electronic and thermal Enthalpies -2066.119018 Eh
Sum of electronic and thermal Free Energies -2066.208561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0165 -0.4638 2.3656 8.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7959 -194.6234 -187.1400 12.4176 6.0903 1.0123

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