GENERAL INFO

Title: 000149393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84175
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: -1637.09310149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3056 -1.8217 -0.1575 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4740 -160.1743 -158.3930 -11.6650 -2.8095 -6.4257

JOB |

Energies

Energy Value Units
SCF Done: -1637.09304545 Eh
Zero-point correction 0.382526 Eh
Thermal correction to Energy 0.409106 Eh
Thermal correction to Enthalpy 0.410050 Eh
Thermal correction to Gibbs Free Energy 0.323488 Eh
Sum of electronic and zero-point Energies -1636.710520 Eh
Sum of electronic and thermal Energies -1636.683939 Eh
Sum of electronic and thermal Enthalpies -1636.682995 Eh
Sum of electronic and thermal Free Energies -1636.769558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4584 1.0778 -0.9174 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1577 -153.0778 -164.2052 -0.7166 5.0757 2.6973

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