GENERAL INFO

Title: 000272325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O4S
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: -1633.63352122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7524 3.5055 -2.5137 6.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1317 -143.6222 -175.3594 -11.4111 -18.9888 -2.4728

JOB |

Energies

Energy Value Units
SCF Done: -1633.63355013 Eh
Zero-point correction 0.328414 Eh
Thermal correction to Energy 0.353790 Eh
Thermal correction to Enthalpy 0.354735 Eh
Thermal correction to Gibbs Free Energy 0.269109 Eh
Sum of electronic and zero-point Energies -1633.305136 Eh
Sum of electronic and thermal Energies -1633.279760 Eh
Sum of electronic and thermal Enthalpies -1633.278816 Eh
Sum of electronic and thermal Free Energies -1633.364441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0845 -1.3439 -1.5358 6.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5435 -138.9659 -182.6056 -6.3696 14.1298 5.8193

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