GENERAL INFO

Title: 000291504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H19NO4S
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: -1715.78467517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8894 -2.6731 2.6914 5.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1021 -183.6210 -196.0967 -15.9864 24.4603 14.8545

JOB |

Energies

Energy Value Units
SCF Done: -1715.78467817 Eh
Zero-point correction 0.371638 Eh
Thermal correction to Energy 0.399157 Eh
Thermal correction to Enthalpy 0.400101 Eh
Thermal correction to Gibbs Free Energy 0.308718 Eh
Sum of electronic and zero-point Energies -1715.413040 Eh
Sum of electronic and thermal Energies -1715.385521 Eh
Sum of electronic and thermal Enthalpies -1715.384577 Eh
Sum of electronic and thermal Free Energies -1715.475960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7009 -3.2374 2.3098 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2564 -185.0943 -191.5591 -22.0157 22.7225 14.3754

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