GENERAL INFO

Title: 000186038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -1291.71603278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8949 2.1985 3.3895 12.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8947 -110.8812 -118.9387 -1.6177 18.8425 1.4475

JOB |

Energies

Energy Value Units
SCF Done: -1291.71599692 Eh
Zero-point correction 0.223986 Eh
Thermal correction to Energy 0.244202 Eh
Thermal correction to Enthalpy 0.245146 Eh
Thermal correction to Gibbs Free Energy 0.172097 Eh
Sum of electronic and zero-point Energies -1291.492010 Eh
Sum of electronic and thermal Energies -1291.471795 Eh
Sum of electronic and thermal Enthalpies -1291.470851 Eh
Sum of electronic and thermal Free Energies -1291.543900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0978 0.6860 -3.3136 12.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3239 -113.3552 -113.4822 10.2888 12.3904 -2.8089

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