GENERAL INFO

Title: 000132277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 4 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: -1065.47192282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 1.4669 4.5783 4.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5286 -90.9558 -85.4090 9.7129 0.5010 -3.3226

JOB |

Energies

Energy Value Units
SCF Done: -1065.47193122 Eh
Zero-point correction 0.207141 Eh
Thermal correction to Energy 0.223967 Eh
Thermal correction to Enthalpy 0.224911 Eh
Thermal correction to Gibbs Free Energy 0.158616 Eh
Sum of electronic and zero-point Energies -1065.264790 Eh
Sum of electronic and thermal Energies -1065.247964 Eh
Sum of electronic and thermal Enthalpies -1065.247020 Eh
Sum of electronic and thermal Free Energies -1065.313315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 -2.0712 4.3774 4.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0550 -88.5918 -85.1947 5.4883 0.1976 3.3305

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