GENERAL INFO

Title: 000252802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2S
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: -1374.08011138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9051 5.0480 2.8609 8.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4492 -153.3104 -139.7490 -14.0881 -6.1318 -12.8703

JOB |

Energies

Energy Value Units
SCF Done: -1374.08011827 Eh
Zero-point correction 0.313790 Eh
Thermal correction to Energy 0.334919 Eh
Thermal correction to Enthalpy 0.335863 Eh
Thermal correction to Gibbs Free Energy 0.262288 Eh
Sum of electronic and zero-point Energies -1373.766329 Eh
Sum of electronic and thermal Energies -1373.745200 Eh
Sum of electronic and thermal Enthalpies -1373.744255 Eh
Sum of electronic and thermal Free Energies -1373.817831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8508 5.1137 2.8556 8.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7987 -152.3698 -139.6949 -12.3570 -5.3406 -12.5297

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