GENERAL INFO

Title: 000227342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2S
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: -1319.65024812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3283 -1.8313 -0.9806 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2889 -140.0706 -146.3944 -0.5856 2.5638 7.0772

JOB |

Energies

Energy Value Units
SCF Done: -1319.65019319 Eh
Zero-point correction 0.375829 Eh
Thermal correction to Energy 0.397272 Eh
Thermal correction to Enthalpy 0.398216 Eh
Thermal correction to Gibbs Free Energy 0.323937 Eh
Sum of electronic and zero-point Energies -1319.274364 Eh
Sum of electronic and thermal Energies -1319.252921 Eh
Sum of electronic and thermal Enthalpies -1319.251977 Eh
Sum of electronic and thermal Free Energies -1319.326256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5000 -1.6693 -1.0206 2.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9635 -140.2446 -145.8804 -1.4494 3.2976 7.0462

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