GENERAL INFO

Title: 000271679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O9S
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: -1843.63206481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7892 0.6613 0.5480 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0187 -166.8326 -194.0507 -26.6154 -0.2696 -5.7256

JOB |

Energies

Energy Value Units
SCF Done: -1843.63205726 Eh
Zero-point correction 0.382377 Eh
Thermal correction to Energy 0.414405 Eh
Thermal correction to Enthalpy 0.415350 Eh
Thermal correction to Gibbs Free Energy 0.310555 Eh
Sum of electronic and zero-point Energies -1843.249680 Eh
Sum of electronic and thermal Energies -1843.217652 Eh
Sum of electronic and thermal Enthalpies -1843.216708 Eh
Sum of electronic and thermal Free Energies -1843.321502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6638 1.3765 -0.1604 4.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2401 -178.1019 -190.0597 23.2363 5.9799 9.7634

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