GENERAL INFO

Title: 000052930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5 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: -1255.78960327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0107 2.7131 -2.7651 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0979 -131.9790 -118.1270 1.4967 -6.7726 -1.5696

JOB |

Energies

Energy Value Units
SCF Done: -1255.78956986 Eh
Zero-point correction 0.249748 Eh
Thermal correction to Energy 0.269737 Eh
Thermal correction to Enthalpy 0.270681 Eh
Thermal correction to Gibbs Free Energy 0.200504 Eh
Sum of electronic and zero-point Energies -1255.539822 Eh
Sum of electronic and thermal Energies -1255.519833 Eh
Sum of electronic and thermal Enthalpies -1255.518889 Eh
Sum of electronic and thermal Free Energies -1255.589066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 -1.4841 3.5274 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8505 -130.9558 -120.5253 -6.0058 5.9362 2.5461

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