GENERAL INFO

Title: 000083543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 6 S 1
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: -1616.90012500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4008 3.8170 2.2066 6.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6812 -150.4299 -164.1894 -16.3397 -19.0449 2.0983

JOB |

Energies

Energy Value Units
SCF Done: -1616.90007515 Eh
Zero-point correction 0.346124 Eh
Thermal correction to Energy 0.374687 Eh
Thermal correction to Enthalpy 0.375632 Eh
Thermal correction to Gibbs Free Energy 0.282571 Eh
Sum of electronic and zero-point Energies -1616.553951 Eh
Sum of electronic and thermal Energies -1616.525388 Eh
Sum of electronic and thermal Enthalpies -1616.524444 Eh
Sum of electronic and thermal Free Energies -1616.617504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2871 5.0957 -1.4273 6.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9150 -164.9367 -159.3048 -15.2355 -0.7736 -5.6841

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