GENERAL INFO

Title: 000129211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 5 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: -1660.69996933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2590 6.3867 -1.9777 6.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4435 -174.0033 -170.0530 33.4163 -11.6541 9.7434

JOB |

Energies

Energy Value Units
SCF Done: -1660.69989282 Eh
Zero-point correction 0.450867 Eh
Thermal correction to Energy 0.481738 Eh
Thermal correction to Enthalpy 0.482682 Eh
Thermal correction to Gibbs Free Energy 0.383446 Eh
Sum of electronic and zero-point Energies -1660.249026 Eh
Sum of electronic and thermal Energies -1660.218155 Eh
Sum of electronic and thermal Enthalpies -1660.217211 Eh
Sum of electronic and thermal Free Energies -1660.316447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5337 5.6580 -3.5322 6.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1948 -167.9522 -172.5599 28.7406 -20.1768 7.1516

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