GENERAL INFO

Title: 000110175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 O 9 S 3
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: -2990.47957969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1565 -1.0626 -4.0345 17.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9598 -257.9862 -258.3005 3.8535 -26.1674 -0.9608

JOB |

Energies

Energy Value Units
SCF Done: -2990.47957248 Eh
Zero-point correction 0.365546 Eh
Thermal correction to Energy 0.404581 Eh
Thermal correction to Enthalpy 0.405525 Eh
Thermal correction to Gibbs Free Energy 0.287900 Eh
Sum of electronic and zero-point Energies -2990.114026 Eh
Sum of electronic and thermal Energies -2990.074992 Eh
Sum of electronic and thermal Enthalpies -2990.074048 Eh
Sum of electronic and thermal Free Energies -2990.191673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.1774 -0.3642 4.0686 17.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0489 -257.9610 -258.6404 -4.5282 -24.1656 0.3607

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