GENERAL INFO

Title: 000131847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 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: -1579.39126677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7708 -3.9107 0.2952 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8223 -167.0064 -165.5157 -41.9851 -4.3482 -2.6290

JOB |

Energies

Energy Value Units
SCF Done: -1579.39124946 Eh
Zero-point correction 0.406638 Eh
Thermal correction to Energy 0.433580 Eh
Thermal correction to Enthalpy 0.434524 Eh
Thermal correction to Gibbs Free Energy 0.343651 Eh
Sum of electronic and zero-point Energies -1578.984612 Eh
Sum of electronic and thermal Energies -1578.957669 Eh
Sum of electronic and thermal Enthalpies -1578.956725 Eh
Sum of electronic and thermal Free Energies -1579.047599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8179 3.8756 -0.5344 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4735 -165.5579 -165.0636 40.6964 2.0888 -2.3150

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