GENERAL INFO

Title: 000147142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 2 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: -1066.17965293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7922 0.7274 -0.4803 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0571 -99.1120 -95.4200 -3.4133 2.7950 1.5136

JOB |

Energies

Energy Value Units
SCF Done: -1066.17965104 Eh
Zero-point correction 0.202123 Eh
Thermal correction to Energy 0.216706 Eh
Thermal correction to Enthalpy 0.217650 Eh
Thermal correction to Gibbs Free Energy 0.158742 Eh
Sum of electronic and zero-point Energies -1065.977528 Eh
Sum of electronic and thermal Energies -1065.962945 Eh
Sum of electronic and thermal Enthalpies -1065.962001 Eh
Sum of electronic and thermal Free Energies -1066.020909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7644 0.5344 0.7559 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6100 -97.9809 -97.0960 2.6565 3.8474 -2.5581

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