GENERAL INFO

Title: 000235594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4S
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: -1463.12606545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9812 -4.6963 -1.6011 12.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6006 -139.2838 -156.3440 18.8610 -12.8518 -1.5289

JOB |

Energies

Energy Value Units
SCF Done: -1463.12607122 Eh
Zero-point correction 0.277058 Eh
Thermal correction to Energy 0.298992 Eh
Thermal correction to Enthalpy 0.299936 Eh
Thermal correction to Gibbs Free Energy 0.224149 Eh
Sum of electronic and zero-point Energies -1462.849013 Eh
Sum of electronic and thermal Energies -1462.827080 Eh
Sum of electronic and thermal Enthalpies -1462.826135 Eh
Sum of electronic and thermal Free Energies -1462.901922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0419 -4.5547 1.5924 12.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8693 -139.6604 -156.3761 -20.4453 -12.4805 1.4337

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