GENERAL INFO

Title: 000276468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O6S
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: -1807.15274366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8481 0.2315 5.1581 12.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4626 -167.3991 -190.2515 -25.2070 17.1017 -0.3456

JOB |

Energies

Energy Value Units
SCF Done: -1807.15281350 Eh
Zero-point correction 0.376664 Eh
Thermal correction to Energy 0.406646 Eh
Thermal correction to Enthalpy 0.407591 Eh
Thermal correction to Gibbs Free Energy 0.310910 Eh
Sum of electronic and zero-point Energies -1806.776150 Eh
Sum of electronic and thermal Energies -1806.746167 Eh
Sum of electronic and thermal Enthalpies -1806.745223 Eh
Sum of electronic and thermal Free Energies -1806.841904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5620 -2.6336 5.0837 12.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2404 -160.4573 -188.2287 -19.1028 13.5057 2.2559

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