GENERAL INFO

Title: 000106054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 5 S 1
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: -1786.22608869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1057 -2.6594 -0.7319 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5643 -185.9037 -192.4762 -5.6319 -1.7651 -12.2896

JOB |

Energies

Energy Value Units
SCF Done: -1786.22610502 Eh
Zero-point correction 0.370694 Eh
Thermal correction to Energy 0.398662 Eh
Thermal correction to Enthalpy 0.399606 Eh
Thermal correction to Gibbs Free Energy 0.310774 Eh
Sum of electronic and zero-point Energies -1785.855411 Eh
Sum of electronic and thermal Energies -1785.827443 Eh
Sum of electronic and thermal Enthalpies -1785.826499 Eh
Sum of electronic and thermal Free Energies -1785.915331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0762 -2.6885 0.7093 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1843 -185.0410 -192.4332 5.3601 -2.1397 12.1552

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