GENERAL INFO

Title: 000282362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4S
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: -1525.57494595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 -3.8569 -0.8901 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0488 -158.8722 -177.2698 -12.6984 -14.5184 -3.0584

JOB |

Energies

Energy Value Units
SCF Done: -1525.57484489 Eh
Zero-point correction 0.345323 Eh
Thermal correction to Energy 0.368421 Eh
Thermal correction to Enthalpy 0.369365 Eh
Thermal correction to Gibbs Free Energy 0.290743 Eh
Sum of electronic and zero-point Energies -1525.229522 Eh
Sum of electronic and thermal Energies -1525.206424 Eh
Sum of electronic and thermal Enthalpies -1525.205480 Eh
Sum of electronic and thermal Free Energies -1525.284102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5480 3.5486 0.4773 4.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1603 -164.1623 -171.7515 10.2692 16.8622 -6.7431

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