GENERAL INFO

Title: 000060988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -1533.70491807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0931 -2.0601 -2.4453 3.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2047 -96.8389 -106.8785 -4.2907 1.1428 -2.7858

JOB |

Energies

Energy Value Units
SCF Done: -1533.70489979 Eh
Zero-point correction 0.135117 Eh
Thermal correction to Energy 0.151738 Eh
Thermal correction to Enthalpy 0.152683 Eh
Thermal correction to Gibbs Free Energy 0.090450 Eh
Sum of electronic and zero-point Energies -1533.569782 Eh
Sum of electronic and thermal Energies -1533.553161 Eh
Sum of electronic and thermal Enthalpies -1533.552217 Eh
Sum of electronic and thermal Free Energies -1533.614450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 1.8256 2.6542 3.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5285 -96.0862 -107.7455 3.6351 -0.6678 -1.8387

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