GENERAL INFO

Title: 000150474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 5 S 2
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: -2185.20009581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9378 4.4767 -5.8400 7.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0666 -188.0261 -206.6749 -6.6642 -19.0194 7.0284

JOB |

Energies

Energy Value Units
SCF Done: -2185.20010461 Eh
Zero-point correction 0.388891 Eh
Thermal correction to Energy 0.420719 Eh
Thermal correction to Enthalpy 0.421663 Eh
Thermal correction to Gibbs Free Energy 0.322649 Eh
Sum of electronic and zero-point Energies -2184.811214 Eh
Sum of electronic and thermal Energies -2184.779386 Eh
Sum of electronic and thermal Enthalpies -2184.778442 Eh
Sum of electronic and thermal Free Energies -2184.877455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1611 5.6456 4.6219 7.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6852 -189.5606 -198.8291 -8.6955 -14.1063 -10.6141

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