GENERAL INFO

Title: 000113919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1282.78624510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1410 0.7211 2.0531 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0187 -135.7927 -138.9250 1.2351 -4.4035 1.2142

JOB |

Energies

Energy Value Units
SCF Done: -1282.78615459 Eh
Zero-point correction 0.393542 Eh
Thermal correction to Energy 0.414348 Eh
Thermal correction to Enthalpy 0.415292 Eh
Thermal correction to Gibbs Free Energy 0.342581 Eh
Sum of electronic and zero-point Energies -1282.392612 Eh
Sum of electronic and thermal Energies -1282.371807 Eh
Sum of electronic and thermal Enthalpies -1282.370863 Eh
Sum of electronic and thermal Free Energies -1282.443574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1135 -0.8844 -2.0031 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2761 -135.6949 -138.5482 -1.0479 4.4006 0.9958

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