GENERAL INFO

Title: 000123828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1252.43435607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0874 6.9281 -2.3381 7.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6503 -102.7563 -105.4246 -22.0783 8.0077 -8.7777

JOB |

Energies

Energy Value Units
SCF Done: -1252.43438501 Eh
Zero-point correction 0.195469 Eh
Thermal correction to Energy 0.214590 Eh
Thermal correction to Enthalpy 0.215534 Eh
Thermal correction to Gibbs Free Energy 0.145243 Eh
Sum of electronic and zero-point Energies -1252.238916 Eh
Sum of electronic and thermal Energies -1252.219795 Eh
Sum of electronic and thermal Enthalpies -1252.218851 Eh
Sum of electronic and thermal Free Energies -1252.289142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6041 6.2935 -1.4807 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8907 -90.0648 -106.8647 -15.1324 3.0160 -10.2246

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