GENERAL INFO

Title: 000040705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 1 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: -951.729882426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 -0.9377 -0.5720 1.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6625 -76.9345 -89.9018 -0.6791 2.4826 3.1594

JOB |

Energies

Energy Value Units
SCF Done: -951.729902171 Eh
Zero-point correction 0.169650 Eh
Thermal correction to Energy 0.181646 Eh
Thermal correction to Enthalpy 0.182591 Eh
Thermal correction to Gibbs Free Energy 0.130701 Eh
Sum of electronic and zero-point Energies -951.560252 Eh
Sum of electronic and thermal Energies -951.548256 Eh
Sum of electronic and thermal Enthalpies -951.547312 Eh
Sum of electronic and thermal Free Energies -951.599202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3242 -1.0467 -0.2285 1.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1931 -76.1451 -90.6816 0.6126 1.9303 -1.6088

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