GENERAL INFO

Title: 000075615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48931
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: -1612.21242780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5554 0.5827 4.9691 15.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5746 -116.7187 -118.5805 12.1928 5.6663 5.5376

JOB |

Energies

Energy Value Units
SCF Done: -1612.21238501 Eh
Zero-point correction 0.190952 Eh
Thermal correction to Energy 0.209359 Eh
Thermal correction to Enthalpy 0.210303 Eh
Thermal correction to Gibbs Free Energy 0.143262 Eh
Sum of electronic and zero-point Energies -1612.021433 Eh
Sum of electronic and thermal Energies -1612.003026 Eh
Sum of electronic and thermal Enthalpies -1612.002082 Eh
Sum of electronic and thermal Free Energies -1612.069123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5458 1.4854 4.8069 15.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9354 -113.8506 -120.9074 11.7684 0.6050 4.8231

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