GENERAL INFO

Title: 000002650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 6 O 7 S 2
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: -2500.37179586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5506 -10.1683 -9.6502 15.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9832 -257.6435 -217.4241 -41.6762 -25.3755 -8.0964

JOB |

Energies

Energy Value Units
SCF Done: -2500.37174196 Eh
Zero-point correction 0.424659 Eh
Thermal correction to Energy 0.461390 Eh
Thermal correction to Enthalpy 0.462334 Eh
Thermal correction to Gibbs Free Energy 0.348405 Eh
Sum of electronic and zero-point Energies -2499.947083 Eh
Sum of electronic and thermal Energies -2499.910352 Eh
Sum of electronic and thermal Enthalpies -2499.909408 Eh
Sum of electronic and thermal Free Energies -2500.023337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1689 0.4867 -14.1561 15.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1627 -218.9526 -242.9626 -22.9276 -62.3947 -13.2654

Report data Creative Commons License
This HTML file Creative Commons License