GENERAL INFO

Title: 000100090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1735.89235463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5681 3.0465 -1.8428 5.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9086 -180.1658 -188.1237 -12.7181 4.3593 4.2341

JOB |

Energies

Energy Value Units
SCF Done: -1735.89226825 Eh
Zero-point correction 0.444829 Eh
Thermal correction to Energy 0.475638 Eh
Thermal correction to Enthalpy 0.476583 Eh
Thermal correction to Gibbs Free Energy 0.373162 Eh
Sum of electronic and zero-point Energies -1735.447439 Eh
Sum of electronic and thermal Energies -1735.416630 Eh
Sum of electronic and thermal Enthalpies -1735.415686 Eh
Sum of electronic and thermal Free Energies -1735.519107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3609 1.9593 -1.5959 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1652 -174.3037 -186.9458 -10.2994 5.7197 0.2495

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