GENERAL INFO

Title: 000262316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O4S
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: -1538.00569177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0326 0.3505 -2.1605 10.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6773 -161.4734 -152.1950 7.0032 2.1869 -5.1822

JOB |

Energies

Energy Value Units
SCF Done: -1538.00569300 Eh
Zero-point correction 0.266541 Eh
Thermal correction to Energy 0.287764 Eh
Thermal correction to Enthalpy 0.288709 Eh
Thermal correction to Gibbs Free Energy 0.215146 Eh
Sum of electronic and zero-point Energies -1537.739152 Eh
Sum of electronic and thermal Energies -1537.717929 Eh
Sum of electronic and thermal Enthalpies -1537.716984 Eh
Sum of electronic and thermal Free Energies -1537.790546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9913 0.4759 2.3215 10.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5007 -162.0405 -150.8853 -5.8486 0.8963 3.9823

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