GENERAL INFO

Title: 000235622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21N3O5S
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: -1901.48374228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7788 -4.6577 -0.1324 10.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9791 -197.7929 -205.4578 18.4322 6.1090 3.3208

JOB |

Energies

Energy Value Units
SCF Done: -1901.48373952 Eh
Zero-point correction 0.404756 Eh
Thermal correction to Energy 0.436691 Eh
Thermal correction to Enthalpy 0.437635 Eh
Thermal correction to Gibbs Free Energy 0.336664 Eh
Sum of electronic and zero-point Energies -1901.078984 Eh
Sum of electronic and thermal Energies -1901.047048 Eh
Sum of electronic and thermal Enthalpies -1901.046104 Eh
Sum of electronic and thermal Free Energies -1901.147075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8413 4.3569 1.2269 10.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0470 -195.0566 -206.3818 17.1908 -2.6586 -1.4870

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