GENERAL INFO

Title: 000149565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 4 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: -1712.20935782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5763 -5.5637 -6.7293 9.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3632 -172.5118 -178.7355 12.9603 45.5840 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -1712.20936366 Eh
Zero-point correction 0.385770 Eh
Thermal correction to Energy 0.414750 Eh
Thermal correction to Enthalpy 0.415694 Eh
Thermal correction to Gibbs Free Energy 0.323004 Eh
Sum of electronic and zero-point Energies -1711.823593 Eh
Sum of electronic and thermal Energies -1711.794614 Eh
Sum of electronic and thermal Enthalpies -1711.793670 Eh
Sum of electronic and thermal Free Energies -1711.886360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8915 7.2665 4.5921 9.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7831 -165.2504 -185.0675 -19.7065 -39.2471 -0.0005

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