GENERAL INFO

Title: 000059258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 3 O 1 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: -1522.62038999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8170 0.7511 -2.7879 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8083 -160.1003 -169.1849 5.4533 8.3446 -8.5002

JOB |

Energies

Energy Value Units
SCF Done: -1522.62036027 Eh
Zero-point correction 0.339902 Eh
Thermal correction to Energy 0.362774 Eh
Thermal correction to Enthalpy 0.363718 Eh
Thermal correction to Gibbs Free Energy 0.284865 Eh
Sum of electronic and zero-point Energies -1522.280458 Eh
Sum of electronic and thermal Energies -1522.257586 Eh
Sum of electronic and thermal Enthalpies -1522.256642 Eh
Sum of electronic and thermal Free Energies -1522.335495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7990 1.0734 -2.7059 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5816 -151.1738 -171.4407 5.3698 -11.2595 0.4296

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