GENERAL INFO

Title: 000293804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O3S
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: -1638.28313893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9097 1.1247 -2.7999 4.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7663 -193.7695 -171.1737 11.0508 -11.8791 9.1698

JOB |

Energies

Energy Value Units
SCF Done: -1638.28317399 Eh
Zero-point correction 0.406378 Eh
Thermal correction to Energy 0.434313 Eh
Thermal correction to Enthalpy 0.435257 Eh
Thermal correction to Gibbs Free Energy 0.343343 Eh
Sum of electronic and zero-point Energies -1637.876796 Eh
Sum of electronic and thermal Energies -1637.848861 Eh
Sum of electronic and thermal Enthalpies -1637.847917 Eh
Sum of electronic and thermal Free Energies -1637.939831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5171 -2.4622 2.4415 4.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8611 -200.2890 -167.6906 -5.9934 7.8374 7.7228

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