GENERAL INFO

Title: 000216893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O4S
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: -1400.65199783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6534 1.3549 -0.1253 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5393 -132.5484 -135.9646 -14.5748 2.0770 1.5447

JOB |

Energies

Energy Value Units
SCF Done: -1400.65200749 Eh
Zero-point correction 0.209197 Eh
Thermal correction to Energy 0.227758 Eh
Thermal correction to Enthalpy 0.228702 Eh
Thermal correction to Gibbs Free Energy 0.158739 Eh
Sum of electronic and zero-point Energies -1400.442811 Eh
Sum of electronic and thermal Energies -1400.424249 Eh
Sum of electronic and thermal Enthalpies -1400.423305 Eh
Sum of electronic and thermal Free Energies -1400.493269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6376 1.3819 0.1574 2.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2908 -132.0147 -136.0460 13.9550 2.4467 -1.4327

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