GENERAL INFO

Title: 000135836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1711.26365179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3126 5.1997 -2.8574 6.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5192 -171.7930 -195.4543 16.0998 -3.4809 3.9333

JOB |

Energies

Energy Value Units
SCF Done: -1711.26365613 Eh
Zero-point correction 0.377638 Eh
Thermal correction to Energy 0.406563 Eh
Thermal correction to Enthalpy 0.407507 Eh
Thermal correction to Gibbs Free Energy 0.316090 Eh
Sum of electronic and zero-point Energies -1710.886018 Eh
Sum of electronic and thermal Energies -1710.857093 Eh
Sum of electronic and thermal Enthalpies -1710.856149 Eh
Sum of electronic and thermal Free Energies -1710.947567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1962 4.6062 -3.0180 6.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2406 -164.6655 -195.2190 19.5184 -5.0383 1.3035

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