GENERAL INFO

Title: 000299296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
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: -1449.40241896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4546 -3.8431 0.3507 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3784 -145.4803 -152.4621 -5.7023 2.3089 -3.5911

JOB |

Energies

Energy Value Units
SCF Done: -1449.40240272 Eh
Zero-point correction 0.319628 Eh
Thermal correction to Energy 0.342211 Eh
Thermal correction to Enthalpy 0.343155 Eh
Thermal correction to Gibbs Free Energy 0.264555 Eh
Sum of electronic and zero-point Energies -1449.082775 Eh
Sum of electronic and thermal Energies -1449.060192 Eh
Sum of electronic and thermal Enthalpies -1449.059248 Eh
Sum of electronic and thermal Free Energies -1449.137848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3720 3.8878 -0.1117 4.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2496 -144.3462 -153.2692 -5.6523 -1.3226 2.5980

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