GENERAL INFO

Title: 000017410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 O 11 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: -2977.46354014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2862 9.6046 4.8091 13.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9382 -253.6958 -257.3527 36.7415 33.2215 14.3873

JOB |

Energies

Energy Value Units
SCF Done: -2977.46347846 Eh
Zero-point correction 0.374978 Eh
Thermal correction to Energy 0.410087 Eh
Thermal correction to Enthalpy 0.411031 Eh
Thermal correction to Gibbs Free Energy 0.308436 Eh
Sum of electronic and zero-point Energies -2977.088500 Eh
Sum of electronic and thermal Energies -2977.053392 Eh
Sum of electronic and thermal Enthalpies -2977.052448 Eh
Sum of electronic and thermal Free Energies -2977.155043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3575 9.0727 3.7618 13.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8141 -234.9902 -264.6557 35.5590 21.9509 14.7919

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