GENERAL INFO

Title: 000000489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 8 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: -1289.72059731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4084 -0.0998 -3.5597 6.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0338 -103.1432 -100.7373 -1.8153 0.3319 1.2128

JOB |

Energies

Energy Value Units
SCF Done: -1289.72049713 Eh
Zero-point correction 0.211758 Eh
Thermal correction to Energy 0.229815 Eh
Thermal correction to Enthalpy 0.230759 Eh
Thermal correction to Gibbs Free Energy 0.166098 Eh
Sum of electronic and zero-point Energies -1289.508739 Eh
Sum of electronic and thermal Energies -1289.490682 Eh
Sum of electronic and thermal Enthalpies -1289.489738 Eh
Sum of electronic and thermal Free Energies -1289.554399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5398 0.0725 -3.3522 6.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3144 -103.6884 -100.7233 -3.8480 1.7947 0.7739

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