GENERAL INFO

Title: 000242765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145787
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: -1463.01028557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2004 3.9556 -2.6709 7.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4393 -131.2283 -151.2419 15.4799 0.2022 10.0381

JOB |

Energies

Energy Value Units
SCF Done: -1463.01026155 Eh
Zero-point correction 0.274938 Eh
Thermal correction to Energy 0.296824 Eh
Thermal correction to Enthalpy 0.297768 Eh
Thermal correction to Gibbs Free Energy 0.219708 Eh
Sum of electronic and zero-point Energies -1462.735324 Eh
Sum of electronic and thermal Energies -1462.713438 Eh
Sum of electronic and thermal Enthalpies -1462.712493 Eh
Sum of electronic and thermal Free Energies -1462.790554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5165 2.8109 -3.2943 7.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5575 -134.0634 -152.2675 20.5176 -0.1869 6.8326

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