GENERAL INFO

Title: 000091672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 3 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: -1642.30364784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 -2.9774 0.1870 3.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9488 -173.3576 -179.9967 11.5580 -0.3356 -11.6238

JOB |

Energies

Energy Value Units
SCF Done: -1642.30357482 Eh
Zero-point correction 0.487971 Eh
Thermal correction to Energy 0.519373 Eh
Thermal correction to Enthalpy 0.520317 Eh
Thermal correction to Gibbs Free Energy 0.421089 Eh
Sum of electronic and zero-point Energies -1641.815604 Eh
Sum of electronic and thermal Energies -1641.784202 Eh
Sum of electronic and thermal Enthalpies -1641.783258 Eh
Sum of electronic and thermal Free Energies -1641.882485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0417 -0.5629 0.0576 3.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0214 -185.7369 -180.5138 -5.4552 -9.7561 -4.8795

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