GENERAL INFO

Title: 000116936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 6 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: -1538.48518744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0255 -4.1661 -0.2249 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4999 -144.9411 -148.0292 3.5135 14.5340 0.3946

JOB |

Energies

Energy Value Units
SCF Done: -1538.48518932 Eh
Zero-point correction 0.293835 Eh
Thermal correction to Energy 0.318107 Eh
Thermal correction to Enthalpy 0.319052 Eh
Thermal correction to Gibbs Free Energy 0.235684 Eh
Sum of electronic and zero-point Energies -1538.191355 Eh
Sum of electronic and thermal Energies -1538.167082 Eh
Sum of electronic and thermal Enthalpies -1538.166138 Eh
Sum of electronic and thermal Free Energies -1538.249505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0652 -4.0767 0.8401 4.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0133 -145.1428 -148.7021 0.6728 16.4020 -1.2262

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