GENERAL INFO

Title: 000108073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1140.64944156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 -1.2454 4.3280 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2390 -96.5631 -97.9275 4.6381 -5.8631 -3.0021

JOB |

Energies

Energy Value Units
SCF Done: -1140.64943505 Eh
Zero-point correction 0.212143 Eh
Thermal correction to Energy 0.230005 Eh
Thermal correction to Enthalpy 0.230950 Eh
Thermal correction to Gibbs Free Energy 0.161300 Eh
Sum of electronic and zero-point Energies -1140.437292 Eh
Sum of electronic and thermal Energies -1140.419430 Eh
Sum of electronic and thermal Enthalpies -1140.418485 Eh
Sum of electronic and thermal Free Energies -1140.488135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4892 1.1176 -4.3482 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0254 -94.6036 -98.4786 -5.3967 5.8468 -4.3454

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