GENERAL INFO

Title: 000229357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.98002541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 3.8472 1.6747 4.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5671 -131.4496 -119.5120 -9.3550 10.2767 -0.6022

JOB |

Energies

Energy Value Units
SCF Done: -1257.97996928 Eh
Zero-point correction 0.283090 Eh
Thermal correction to Energy 0.301878 Eh
Thermal correction to Enthalpy 0.302822 Eh
Thermal correction to Gibbs Free Energy 0.233924 Eh
Sum of electronic and zero-point Energies -1257.696879 Eh
Sum of electronic and thermal Energies -1257.678091 Eh
Sum of electronic and thermal Enthalpies -1257.677147 Eh
Sum of electronic and thermal Free Energies -1257.746046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5016 3.9934 -1.1901 4.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4980 -132.7373 -120.2012 4.8693 10.7440 -2.3185

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