GENERAL INFO

Title: 000077703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -986.547472183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4203 -0.0221 1.5846 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7023 -79.4719 -91.3702 0.0074 -0.4752 0.0941

JOB |

Energies

Energy Value Units
SCF Done: -986.547471171 Eh
Zero-point correction 0.134402 Eh
Thermal correction to Energy 0.147067 Eh
Thermal correction to Enthalpy 0.148011 Eh
Thermal correction to Gibbs Free Energy 0.093274 Eh
Sum of electronic and zero-point Energies -986.413070 Eh
Sum of electronic and thermal Energies -986.400404 Eh
Sum of electronic and thermal Enthalpies -986.399460 Eh
Sum of electronic and thermal Free Energies -986.454198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4404 1.4866 -0.0519 7.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8595 -91.0738 -79.4870 -1.2626 0.0375 0.4273

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