GENERAL INFO

Title: 000008479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 3 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: -910.456902871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4788 -0.1294 -1.3108 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2950 -69.2628 -78.4225 0.2535 -7.9763 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -910.456893334 Eh
Zero-point correction 0.125163 Eh
Thermal correction to Energy 0.136568 Eh
Thermal correction to Enthalpy 0.137512 Eh
Thermal correction to Gibbs Free Energy 0.087649 Eh
Sum of electronic and zero-point Energies -910.331730 Eh
Sum of electronic and thermal Energies -910.320325 Eh
Sum of electronic and thermal Enthalpies -910.319381 Eh
Sum of electronic and thermal Free Energies -910.369245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4493 -0.0130 1.4748 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6636 -69.2650 -78.8695 -0.0507 7.3795 -0.0190

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