GENERAL INFO

Title: 000237564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O4S
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: -1578.41599294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 9.2313 -0.7576 9.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8053 -166.0856 -155.0956 -51.5235 10.5837 5.2825

JOB |

Energies

Energy Value Units
SCF Done: -1578.41599482 Eh
Zero-point correction 0.315662 Eh
Thermal correction to Energy 0.339754 Eh
Thermal correction to Enthalpy 0.340699 Eh
Thermal correction to Gibbs Free Energy 0.258468 Eh
Sum of electronic and zero-point Energies -1578.100333 Eh
Sum of electronic and thermal Energies -1578.076240 Eh
Sum of electronic and thermal Enthalpies -1578.075296 Eh
Sum of electronic and thermal Free Energies -1578.157526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9886 9.2101 -0.9745 9.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8574 -165.1823 -155.1107 -49.4190 12.0513 4.8702

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