GENERAL INFO

Title: 000282658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O5S
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: -1614.42009845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3052 -3.4365 1.2646 5.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5946 -158.7317 -160.6944 30.8146 2.8357 5.1637

JOB |

Energies

Energy Value Units
SCF Done: -1614.42006430 Eh
Zero-point correction 0.291192 Eh
Thermal correction to Energy 0.315688 Eh
Thermal correction to Enthalpy 0.316632 Eh
Thermal correction to Gibbs Free Energy 0.233825 Eh
Sum of electronic and zero-point Energies -1614.128872 Eh
Sum of electronic and thermal Energies -1614.104377 Eh
Sum of electronic and thermal Enthalpies -1614.103433 Eh
Sum of electronic and thermal Free Energies -1614.186240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3060 3.3701 -1.4293 5.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1634 -157.2755 -161.2855 -31.5158 -0.8614 5.0662

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