GENERAL INFO

Title: 000004729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 2 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1427.06847020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9941 2.2395 2.8949 14.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0052 -177.5347 -156.7487 31.9044 27.1771 -4.7350

JOB |

Energies

Energy Value Units
SCF Done: -1427.06844743 Eh
Zero-point correction 0.303848 Eh
Thermal correction to Energy 0.326013 Eh
Thermal correction to Enthalpy 0.326957 Eh
Thermal correction to Gibbs Free Energy 0.248933 Eh
Sum of electronic and zero-point Energies -1426.764599 Eh
Sum of electronic and thermal Energies -1426.742434 Eh
Sum of electronic and thermal Enthalpies -1426.741490 Eh
Sum of electronic and thermal Free Energies -1426.819514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7288 -2.9484 3.0382 13.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4441 -178.8354 -156.9105 34.4627 -25.1186 3.9920

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