GENERAL INFO

Title: 000022902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 O 5 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: -1770.22049104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0763 2.3990 -1.4099 2.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9005 -189.4019 -187.2539 -4.5767 -3.4036 6.3343

JOB |

Energies

Energy Value Units
SCF Done: -1770.22058554 Eh
Zero-point correction 0.380412 Eh
Thermal correction to Energy 0.409405 Eh
Thermal correction to Enthalpy 0.410349 Eh
Thermal correction to Gibbs Free Energy 0.319449 Eh
Sum of electronic and zero-point Energies -1769.840173 Eh
Sum of electronic and thermal Energies -1769.811181 Eh
Sum of electronic and thermal Enthalpies -1769.810237 Eh
Sum of electronic and thermal Free Energies -1769.901136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 -2.6072 1.0620 2.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8887 -190.2916 -185.6356 3.3260 3.9423 5.4593

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