GENERAL INFO

Title: 000190444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 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: -1486.00676460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7055 -1.5970 1.4453 4.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1715 -163.7228 -163.2538 -3.3108 4.2405 -16.0731

JOB |

Energies

Energy Value Units
SCF Done: -1486.00680026 Eh
Zero-point correction 0.374190 Eh
Thermal correction to Energy 0.397406 Eh
Thermal correction to Enthalpy 0.398350 Eh
Thermal correction to Gibbs Free Energy 0.319708 Eh
Sum of electronic and zero-point Energies -1485.632610 Eh
Sum of electronic and thermal Energies -1485.609395 Eh
Sum of electronic and thermal Enthalpies -1485.608450 Eh
Sum of electronic and thermal Free Energies -1485.687093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6349 -1.9728 -1.1287 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9739 -159.9900 -166.7519 2.0691 5.2370 15.6399

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