GENERAL INFO

Title: 000257376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2OS
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: -1047.54776712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6126 4.4281 2.5376 5.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1116 -90.9738 -106.9143 -20.3145 -5.7651 -3.2445

JOB |

Energies

Energy Value Units
SCF Done: -1047.54776302 Eh
Zero-point correction 0.237666 Eh
Thermal correction to Energy 0.253079 Eh
Thermal correction to Enthalpy 0.254023 Eh
Thermal correction to Gibbs Free Energy 0.194230 Eh
Sum of electronic and zero-point Energies -1047.310097 Eh
Sum of electronic and thermal Energies -1047.294684 Eh
Sum of electronic and thermal Enthalpies -1047.293740 Eh
Sum of electronic and thermal Free Energies -1047.353533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 4.4108 2.6239 5.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4452 -93.9022 -107.8750 -19.5554 -5.1054 -4.5949

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