GENERAL INFO

Title: 000081155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 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: -1806.08592241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7158 -2.9967 -3.5138 4.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8349 -188.9362 -188.1480 -12.0906 18.4568 -12.7672

JOB |

Energies

Energy Value Units
SCF Done: -1806.08580568 Eh
Zero-point correction 0.355513 Eh
Thermal correction to Energy 0.383599 Eh
Thermal correction to Enthalpy 0.384543 Eh
Thermal correction to Gibbs Free Energy 0.294555 Eh
Sum of electronic and zero-point Energies -1805.730292 Eh
Sum of electronic and thermal Energies -1805.702207 Eh
Sum of electronic and thermal Enthalpies -1805.701262 Eh
Sum of electronic and thermal Free Energies -1805.791251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3125 2.4497 4.0674 4.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0940 -185.6027 -189.0052 13.8542 -17.9032 -12.4057

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