GENERAL INFO

Title: 000225944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO6S
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: -1369.01187671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5590 2.4819 4.4750 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6570 -120.4437 -129.0792 -14.8185 1.7624 -2.9037

JOB |

Energies

Energy Value Units
SCF Done: -1369.01184818 Eh
Zero-point correction 0.258910 Eh
Thermal correction to Energy 0.279373 Eh
Thermal correction to Enthalpy 0.280317 Eh
Thermal correction to Gibbs Free Energy 0.208042 Eh
Sum of electronic and zero-point Energies -1368.752939 Eh
Sum of electronic and thermal Energies -1368.732476 Eh
Sum of electronic and thermal Enthalpies -1368.731531 Eh
Sum of electronic and thermal Free Energies -1368.803806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2006 -4.9173 -4.7693 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1484 -133.1351 -128.3794 -8.0929 -2.8517 0.2296

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