GENERAL INFO

Title: 000126821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1426.51955498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4201 1.8300 -2.1815 7.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1125 -130.6718 -140.2493 16.3672 11.5833 8.6886

JOB |

Energies

Energy Value Units
SCF Done: -1426.51950818 Eh
Zero-point correction 0.309765 Eh
Thermal correction to Energy 0.331236 Eh
Thermal correction to Enthalpy 0.332180 Eh
Thermal correction to Gibbs Free Energy 0.259246 Eh
Sum of electronic and zero-point Energies -1426.209743 Eh
Sum of electronic and thermal Energies -1426.188272 Eh
Sum of electronic and thermal Enthalpies -1426.187328 Eh
Sum of electronic and thermal Free Energies -1426.260262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4704 1.9238 -1.9391 7.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4575 -131.1575 -140.7408 16.5035 12.7693 8.1090

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