GENERAL INFO

Title: 000233010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135728
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: -1614.25033548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6619 2.6104 0.5462 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2732 -160.8659 -162.7475 2.9651 -7.0702 -1.3114

JOB |

Energies

Energy Value Units
SCF Done: -1614.25035452 Eh
Zero-point correction 0.291798 Eh
Thermal correction to Energy 0.314875 Eh
Thermal correction to Enthalpy 0.315819 Eh
Thermal correction to Gibbs Free Energy 0.235685 Eh
Sum of electronic and zero-point Energies -1613.958557 Eh
Sum of electronic and thermal Energies -1613.935480 Eh
Sum of electronic and thermal Enthalpies -1613.934535 Eh
Sum of electronic and thermal Free Energies -1614.014670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2245 1.8888 -0.4806 3.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0079 -160.6901 -162.6532 4.6765 -6.3427 3.1191

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