GENERAL INFO

Title: 000248337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150633
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: -1047.55365769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3395 -5.4034 0.8221 5.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7201 -104.8374 -104.4375 -7.6815 6.1162 1.1775

JOB |

Energies

Energy Value Units
SCF Done: -1047.55363996 Eh
Zero-point correction 0.237687 Eh
Thermal correction to Energy 0.252222 Eh
Thermal correction to Enthalpy 0.253167 Eh
Thermal correction to Gibbs Free Energy 0.195219 Eh
Sum of electronic and zero-point Energies -1047.315953 Eh
Sum of electronic and thermal Energies -1047.301418 Eh
Sum of electronic and thermal Enthalpies -1047.300473 Eh
Sum of electronic and thermal Free Energies -1047.358421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 -5.4301 0.6040 5.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5731 -107.3282 -104.8637 -10.2547 4.1844 0.2945

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