GENERAL INFO

Title: 000295860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2OS
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: -1046.31368008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 3.2665 -0.8126 3.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4024 -103.4980 -96.7814 0.5967 -0.1665 1.7771

JOB |

Energies

Energy Value Units
SCF Done: -1046.31364718 Eh
Zero-point correction 0.214248 Eh
Thermal correction to Energy 0.229211 Eh
Thermal correction to Enthalpy 0.230155 Eh
Thermal correction to Gibbs Free Energy 0.168100 Eh
Sum of electronic and zero-point Energies -1046.099399 Eh
Sum of electronic and thermal Energies -1046.084436 Eh
Sum of electronic and thermal Enthalpies -1046.083492 Eh
Sum of electronic and thermal Free Energies -1046.145547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0935 3.3648 -0.0074 3.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3928 -103.6971 -96.3402 0.1199 0.0186 0.0367

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