GENERAL INFO

Title: 000055777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1281.54440624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9508 -0.4630 -4.1335 4.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7023 -133.0495 -151.2628 5.4712 0.8195 -8.4130

JOB |

Energies

Energy Value Units
SCF Done: -1281.54435811 Eh
Zero-point correction 0.367885 Eh
Thermal correction to Energy 0.389799 Eh
Thermal correction to Enthalpy 0.390743 Eh
Thermal correction to Gibbs Free Energy 0.315355 Eh
Sum of electronic and zero-point Energies -1281.176473 Eh
Sum of electronic and thermal Energies -1281.154559 Eh
Sum of electronic and thermal Enthalpies -1281.153615 Eh
Sum of electronic and thermal Free Energies -1281.229003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0061 0.3060 -4.1344 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4665 -133.3356 -151.3766 5.9337 -0.6274 7.0902

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