GENERAL INFO

Title: 000294395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO10S
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: -2054.82170840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3214 -1.1388 -3.0784 8.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7707 -197.8674 -210.1732 1.0106 -5.9341 2.4866

JOB |

Energies

Energy Value Units
SCF Done: -2054.82167298 Eh
Zero-point correction 0.423378 Eh
Thermal correction to Energy 0.456017 Eh
Thermal correction to Enthalpy 0.456961 Eh
Thermal correction to Gibbs Free Energy 0.352957 Eh
Sum of electronic and zero-point Energies -2054.398295 Eh
Sum of electronic and thermal Energies -2054.365656 Eh
Sum of electronic and thermal Enthalpies -2054.364712 Eh
Sum of electronic and thermal Free Energies -2054.468716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4059 5.7272 1.5337 8.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6670 -194.2740 -210.1778 1.8532 7.2761 1.5171

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