GENERAL INFO

Title: 000110337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 6 S 2
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: -1612.18385258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1549 5.3998 -2.3319 10.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2891 -122.4476 -112.0704 8.4499 -12.1438 -2.3960

JOB |

Energies

Energy Value Units
SCF Done: -1612.18386661 Eh
Zero-point correction 0.191358 Eh
Thermal correction to Energy 0.209472 Eh
Thermal correction to Enthalpy 0.210416 Eh
Thermal correction to Gibbs Free Energy 0.143273 Eh
Sum of electronic and zero-point Energies -1611.992509 Eh
Sum of electronic and thermal Energies -1611.974395 Eh
Sum of electronic and thermal Enthalpies -1611.973451 Eh
Sum of electronic and thermal Free Energies -1612.040594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4054 1.8198 5.1609 10.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7088 -110.6495 -121.2940 10.6561 5.9755 3.4728

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