GENERAL INFO

Title: 000022936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 O 6 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: -1860.21569106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7999 4.9697 -3.4934 6.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9258 -186.0806 -196.9292 14.3993 -19.6019 6.0029

JOB |

Energies

Energy Value Units
SCF Done: -1860.21569834 Eh
Zero-point correction 0.352729 Eh
Thermal correction to Energy 0.381125 Eh
Thermal correction to Enthalpy 0.382069 Eh
Thermal correction to Gibbs Free Energy 0.292211 Eh
Sum of electronic and zero-point Energies -1859.862969 Eh
Sum of electronic and thermal Energies -1859.834574 Eh
Sum of electronic and thermal Enthalpies -1859.833630 Eh
Sum of electronic and thermal Free Energies -1859.923487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8201 -4.9815 3.4661 6.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2328 -184.0024 -196.7993 -14.2981 19.2484 5.4019

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