GENERAL INFO

Title: 000006722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1063.87917053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9879 0.4627 1.9128 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8822 -77.1512 -103.6198 4.8438 8.5941 4.6321

JOB |

Energies

Energy Value Units
SCF Done: -1063.87917171 Eh
Zero-point correction 0.171480 Eh
Thermal correction to Energy 0.185105 Eh
Thermal correction to Enthalpy 0.186049 Eh
Thermal correction to Gibbs Free Energy 0.132067 Eh
Sum of electronic and zero-point Energies -1063.707692 Eh
Sum of electronic and thermal Energies -1063.694067 Eh
Sum of electronic and thermal Enthalpies -1063.693123 Eh
Sum of electronic and thermal Free Energies -1063.747105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9714 -0.5594 -1.9126 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9970 -76.9385 -104.0718 -5.2320 -7.8253 3.4415

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