GENERAL INFO

Title: 000221045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132940
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: -1369.01422761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3218 4.0206 -2.9231 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7580 -132.9638 -130.0564 5.3743 3.9128 6.2131

JOB |

Energies

Energy Value Units
SCF Done: -1369.01411480 Eh
Zero-point correction 0.260102 Eh
Thermal correction to Energy 0.281150 Eh
Thermal correction to Enthalpy 0.282094 Eh
Thermal correction to Gibbs Free Energy 0.206922 Eh
Sum of electronic and zero-point Energies -1368.754012 Eh
Sum of electronic and thermal Energies -1368.732965 Eh
Sum of electronic and thermal Enthalpies -1368.732021 Eh
Sum of electronic and thermal Free Energies -1368.807193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0800 -4.5249 2.4051 5.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9968 -134.0081 -127.0202 -2.7691 -7.4240 5.4987

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