GENERAL INFO

Title: 000182534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 7 O 1 S 2
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: -1995.51445894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6058 -1.1995 -6.9886 11.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1324 -185.8486 -164.2051 -7.5920 -2.0791 -4.6937

JOB |

Energies

Energy Value Units
SCF Done: -1995.51439362 Eh
Zero-point correction 0.492928 Eh
Thermal correction to Energy 0.525680 Eh
Thermal correction to Enthalpy 0.526624 Eh
Thermal correction to Gibbs Free Energy 0.423256 Eh
Sum of electronic and zero-point Energies -1995.021465 Eh
Sum of electronic and thermal Energies -1994.988713 Eh
Sum of electronic and thermal Enthalpies -1994.987769 Eh
Sum of electronic and thermal Free Energies -1995.091138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5854 6.8314 -2.0013 11.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4602 -165.0831 -187.6525 -1.5861 -10.9735 -1.9404

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