GENERAL INFO

Title: 000286441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O4S
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: -1466.67564029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4955 -0.0228 3.9245 5.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1559 -133.8599 -157.7353 18.5878 1.1574 -6.4753

JOB |

Energies

Energy Value Units
SCF Done: -1466.67570957 Eh
Zero-point correction 0.342607 Eh
Thermal correction to Energy 0.367365 Eh
Thermal correction to Enthalpy 0.368309 Eh
Thermal correction to Gibbs Free Energy 0.283914 Eh
Sum of electronic and zero-point Energies -1466.333103 Eh
Sum of electronic and thermal Energies -1466.308344 Eh
Sum of electronic and thermal Enthalpies -1466.307400 Eh
Sum of electronic and thermal Free Energies -1466.391795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4735 -1.8825 -3.4719 5.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7798 -131.6290 -157.9316 -12.6811 4.2573 -5.6855

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