GENERAL INFO

Title: 000067127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 7 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: -1608.85491940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3086 4.0222 2.5306 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8783 -94.7317 -112.7806 -4.5184 -2.4313 -9.5527

JOB |

Energies

Energy Value Units
SCF Done: -1608.85491915 Eh
Zero-point correction 0.138571 Eh
Thermal correction to Energy 0.156249 Eh
Thermal correction to Enthalpy 0.157194 Eh
Thermal correction to Gibbs Free Energy 0.092709 Eh
Sum of electronic and zero-point Energies -1608.716348 Eh
Sum of electronic and thermal Energies -1608.698670 Eh
Sum of electronic and thermal Enthalpies -1608.697726 Eh
Sum of electronic and thermal Free Energies -1608.762210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 3.8420 2.8191 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6356 -93.4910 -114.4754 -3.9730 -2.7033 -8.5769

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