GENERAL INFO

Title: 000239599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2S
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: -1354.63681868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 -1.3572 0.4057 1.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6924 -152.7721 -143.1213 -1.2532 -31.2639 0.2300

JOB |

Energies

Energy Value Units
SCF Done: -1354.63683764 Eh
Zero-point correction 0.342096 Eh
Thermal correction to Energy 0.364470 Eh
Thermal correction to Enthalpy 0.365414 Eh
Thermal correction to Gibbs Free Energy 0.286627 Eh
Sum of electronic and zero-point Energies -1354.294742 Eh
Sum of electronic and thermal Energies -1354.272368 Eh
Sum of electronic and thermal Enthalpies -1354.271424 Eh
Sum of electronic and thermal Free Energies -1354.350211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -1.3489 0.4330 1.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5788 -152.7849 -144.2254 -1.7490 -30.1578 0.3086

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