GENERAL INFO

Title: 000022701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1356.92547086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0112 -2.1229 0.2219 6.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
23.9424 -118.5737 -160.6825 3.6136 1.7074 0.8223

JOB |

Energies

Energy Value Units
SCF Done: -1356.92547228 Eh
Zero-point correction 0.371862 Eh
Thermal correction to Energy 0.394354 Eh
Thermal correction to Enthalpy 0.395298 Eh
Thermal correction to Gibbs Free Energy 0.318699 Eh
Sum of electronic and zero-point Energies -1356.553610 Eh
Sum of electronic and thermal Energies -1356.531119 Eh
Sum of electronic and thermal Enthalpies -1356.530174 Eh
Sum of electronic and thermal Free Energies -1356.606773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3533 2.2355 0.3598 5.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
22.3992 -118.4604 -160.6906 3.2467 -0.9914 -0.3620

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