GENERAL INFO

Title: 000004759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1541.97060338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9545 3.9239 3.1118 5.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7744 -151.8530 -154.3866 -9.9164 8.9005 -0.4616

JOB |

Energies

Energy Value Units
SCF Done: -1541.97054597 Eh
Zero-point correction 0.347423 Eh
Thermal correction to Energy 0.372476 Eh
Thermal correction to Enthalpy 0.373420 Eh
Thermal correction to Gibbs Free Energy 0.289156 Eh
Sum of electronic and zero-point Energies -1541.623123 Eh
Sum of electronic and thermal Energies -1541.598070 Eh
Sum of electronic and thermal Enthalpies -1541.597126 Eh
Sum of electronic and thermal Free Energies -1541.681390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2698 -3.1483 3.8039 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8360 -154.0083 -154.0323 -11.5750 -7.3963 -1.0058

Report data Creative Commons License
This HTML file Creative Commons License