GENERAL INFO

Title: 000269411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO8S
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: -1905.76188941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5758 -8.8026 5.8296 13.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9621 -222.8559 -192.3333 -12.2802 5.9237 3.1451

JOB |

Energies

Energy Value Units
SCF Done: -1905.76189143 Eh
Zero-point correction 0.437709 Eh
Thermal correction to Energy 0.470216 Eh
Thermal correction to Enthalpy 0.471161 Eh
Thermal correction to Gibbs Free Energy 0.372924 Eh
Sum of electronic and zero-point Energies -1905.324183 Eh
Sum of electronic and thermal Energies -1905.291675 Eh
Sum of electronic and thermal Enthalpies -1905.290731 Eh
Sum of electronic and thermal Free Energies -1905.388967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7251 -8.0010 -5.1426 13.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1778 -220.7414 -191.8394 17.0869 4.5596 -1.0067

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