GENERAL INFO

Title: 000163952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 O 4 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: -1693.80890759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6333 -1.6802 0.5126 2.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2847 -155.1932 -174.9137 -14.4531 1.4249 1.8460

JOB |

Energies

Energy Value Units
SCF Done: -1693.80891661 Eh
Zero-point correction 0.442817 Eh
Thermal correction to Energy 0.469393 Eh
Thermal correction to Enthalpy 0.470338 Eh
Thermal correction to Gibbs Free Energy 0.386198 Eh
Sum of electronic and zero-point Energies -1693.366099 Eh
Sum of electronic and thermal Energies -1693.339523 Eh
Sum of electronic and thermal Enthalpies -1693.338579 Eh
Sum of electronic and thermal Free Energies -1693.422719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -1.5193 0.6236 2.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0728 -157.5885 -175.0235 -17.2712 1.3574 0.9452

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