GENERAL INFO

Title: 000100235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -1007.07892362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 3.3459 0.0873 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2724 -100.3855 -88.7945 -1.9529 0.4124 -0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1007.07891947 Eh
Zero-point correction 0.185975 Eh
Thermal correction to Energy 0.199631 Eh
Thermal correction to Enthalpy 0.200576 Eh
Thermal correction to Gibbs Free Energy 0.143377 Eh
Sum of electronic and zero-point Energies -1006.892945 Eh
Sum of electronic and thermal Energies -1006.879288 Eh
Sum of electronic and thermal Enthalpies -1006.878344 Eh
Sum of electronic and thermal Free Energies -1006.935543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7712 -3.2628 -0.0139 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6488 -100.3439 -88.8198 5.7874 0.0689 -0.2144

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