GENERAL INFO

Title: 000152246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 6 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: -1173.86851458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5408 6.1137 -2.1387 6.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3659 -88.0061 -97.2039 -5.6328 -1.8126 5.2399

JOB |

Energies

Energy Value Units
SCF Done: -1173.86852382 Eh
Zero-point correction 0.141172 Eh
Thermal correction to Energy 0.156430 Eh
Thermal correction to Enthalpy 0.157374 Eh
Thermal correction to Gibbs Free Energy 0.096755 Eh
Sum of electronic and zero-point Energies -1173.727352 Eh
Sum of electronic and thermal Energies -1173.712094 Eh
Sum of electronic and thermal Enthalpies -1173.711150 Eh
Sum of electronic and thermal Free Energies -1173.771769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9484 6.3666 -2.0184 6.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7849 -88.0373 -97.3009 -9.0983 -2.1925 4.7136

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