GENERAL INFO

Title: 000134344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1335.69361113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3311 1.5507 -4.6910 5.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8174 -144.4027 -142.7635 10.0269 3.3427 3.5451

JOB |

Energies

Energy Value Units
SCF Done: -1335.69368900 Eh
Zero-point correction 0.365361 Eh
Thermal correction to Energy 0.386517 Eh
Thermal correction to Enthalpy 0.387462 Eh
Thermal correction to Gibbs Free Energy 0.312040 Eh
Sum of electronic and zero-point Energies -1335.328328 Eh
Sum of electronic and thermal Energies -1335.307172 Eh
Sum of electronic and thermal Enthalpies -1335.306227 Eh
Sum of electronic and thermal Free Energies -1335.381649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3588 3.9466 2.9393 5.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1117 -139.9982 -147.8776 -5.9686 6.4466 -1.5627

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