GENERAL INFO

Title: 000175473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 4 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1428.42786088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7299 0.0009 -0.6665 4.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1458 -149.8810 -123.6394 -0.7732 -7.1029 -15.4063

JOB |

Energies

Energy Value Units
SCF Done: -1428.42787096 Eh
Zero-point correction 0.388580 Eh
Thermal correction to Energy 0.413408 Eh
Thermal correction to Enthalpy 0.414353 Eh
Thermal correction to Gibbs Free Energy 0.332625 Eh
Sum of electronic and zero-point Energies -1428.039291 Eh
Sum of electronic and thermal Energies -1428.014463 Eh
Sum of electronic and thermal Enthalpies -1428.013518 Eh
Sum of electronic and thermal Free Energies -1428.095246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6760 1.0899 -0.1281 4.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
23.1962 -116.8136 -156.7043 5.3389 -0.5237 -3.8878

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