GENERAL INFO

Title: 000004105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1666
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: -1642.30364780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 -2.9784 0.1815 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9720 -173.3898 -179.9604 11.5883 -0.2827 -11.5733

JOB |

Energies

Energy Value Units
SCF Done: -1642.30356968 Eh
Zero-point correction 0.487954 Eh
Thermal correction to Energy 0.519367 Eh
Thermal correction to Enthalpy 0.520311 Eh
Thermal correction to Gibbs Free Energy 0.420964 Eh
Sum of electronic and zero-point Energies -1641.815616 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 -1641.882606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0453 -0.5619 0.0514 3.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0059 -185.8195 -180.4671 -5.4252 -9.6729 -4.9190

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