GENERAL INFO

Title: 000194940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1503.74360792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4713 -4.6184 -2.5290 9.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0865 -152.8598 -148.6055 -16.4705 -10.2035 -2.1210

JOB |

Energies

Energy Value Units
SCF Done: -1503.74353810 Eh
Zero-point correction 0.340473 Eh
Thermal correction to Energy 0.365196 Eh
Thermal correction to Enthalpy 0.366140 Eh
Thermal correction to Gibbs Free Energy 0.284309 Eh
Sum of electronic and zero-point Energies -1503.403065 Eh
Sum of electronic and thermal Energies -1503.378342 Eh
Sum of electronic and thermal Enthalpies -1503.377398 Eh
Sum of electronic and thermal Free Energies -1503.459229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8360 -1.6849 5.8289 9.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1713 -148.5751 -158.7490 2.0247 -15.2465 2.9753

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