GENERAL INFO

Title: 000299469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO4S
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: -1523.17079423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7766 -2.2528 4.7608 7.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7396 -160.4814 -159.2251 4.9023 -21.6703 5.1629

JOB |

Energies

Energy Value Units
SCF Done: -1523.17080597 Eh
Zero-point correction 0.299792 Eh
Thermal correction to Energy 0.322514 Eh
Thermal correction to Enthalpy 0.323458 Eh
Thermal correction to Gibbs Free Energy 0.247345 Eh
Sum of electronic and zero-point Energies -1522.871014 Eh
Sum of electronic and thermal Energies -1522.848292 Eh
Sum of electronic and thermal Enthalpies -1522.847348 Eh
Sum of electronic and thermal Free Energies -1522.923461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8163 2.1686 4.7601 7.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2999 -160.1211 -159.8575 4.0382 20.2864 -4.6189

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