GENERAL INFO

Title: 000025308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 5 O 7 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: -2121.91125948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9361 3.9947 -5.1621 6.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9411 -217.4428 -206.3370 -3.8710 13.1453 7.3044

JOB |

Energies

Energy Value Units
SCF Done: -2121.91122033 Eh
Zero-point correction 0.395723 Eh
Thermal correction to Energy 0.429587 Eh
Thermal correction to Enthalpy 0.430531 Eh
Thermal correction to Gibbs Free Energy 0.323812 Eh
Sum of electronic and zero-point Energies -2121.515497 Eh
Sum of electronic and thermal Energies -2121.481633 Eh
Sum of electronic and thermal Enthalpies -2121.480689 Eh
Sum of electronic and thermal Free Energies -2121.587408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5221 2.1674 6.2720 6.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4538 -202.1950 -222.4291 -8.6762 -7.8439 1.8197

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