GENERAL INFO

Title: 000227340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2S
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: -1398.15220416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1752 -1.1752 1.1137 2.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9704 -160.5656 -156.7747 -1.6783 -5.8608 -1.9553

JOB |

Energies

Energy Value Units
SCF Done: -1398.15209809 Eh
Zero-point correction 0.429926 Eh
Thermal correction to Energy 0.453290 Eh
Thermal correction to Enthalpy 0.454234 Eh
Thermal correction to Gibbs Free Energy 0.376412 Eh
Sum of electronic and zero-point Energies -1397.722172 Eh
Sum of electronic and thermal Energies -1397.698808 Eh
Sum of electronic and thermal Enthalpies -1397.697864 Eh
Sum of electronic and thermal Free Energies -1397.775686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4830 0.7614 1.1076 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7596 -159.6148 -157.2088 -5.1692 4.4485 0.9813

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