GENERAL INFO

Title: 000124194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 3 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: -1637.08303306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1463 -1.1008 -0.3554 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2053 -159.1288 -158.8644 9.2086 -1.9389 1.4330

JOB |

Energies

Energy Value Units
SCF Done: -1637.08300636 Eh
Zero-point correction 0.381825 Eh
Thermal correction to Energy 0.409505 Eh
Thermal correction to Enthalpy 0.410450 Eh
Thermal correction to Gibbs Free Energy 0.319873 Eh
Sum of electronic and zero-point Energies -1636.701181 Eh
Sum of electronic and thermal Energies -1636.673501 Eh
Sum of electronic and thermal Enthalpies -1636.672557 Eh
Sum of electronic and thermal Free Energies -1636.763133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1679 1.0308 0.2191 5.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2551 -158.5653 -159.1903 -6.9881 3.4403 1.4051

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