GENERAL INFO

Title: 000227337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2S
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: -1358.89589231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 1.1470 -0.5955 1.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1249 -153.2945 -150.1260 2.9670 6.5066 -2.4294

JOB |

Energies

Energy Value Units
SCF Done: -1358.89594279 Eh
Zero-point correction 0.403260 Eh
Thermal correction to Energy 0.426402 Eh
Thermal correction to Enthalpy 0.427346 Eh
Thermal correction to Gibbs Free Energy 0.348708 Eh
Sum of electronic and zero-point Energies -1358.492683 Eh
Sum of electronic and thermal Energies -1358.469541 Eh
Sum of electronic and thermal Enthalpies -1358.468597 Eh
Sum of electronic and thermal Free Energies -1358.547235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1898 -0.7466 -0.6678 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2433 -150.9892 -150.5155 6.6419 -5.4688 0.9138

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