GENERAL INFO

Title: 000292717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2OS
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: -1123.63556075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3810 -2.9162 -0.2164 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4087 -124.0523 -105.6585 3.2180 3.0267 1.0300

JOB |

Energies

Energy Value Units
SCF Done: -1123.63557588 Eh
Zero-point correction 0.252677 Eh
Thermal correction to Energy 0.267568 Eh
Thermal correction to Enthalpy 0.268512 Eh
Thermal correction to Gibbs Free Energy 0.209366 Eh
Sum of electronic and zero-point Energies -1123.382899 Eh
Sum of electronic and thermal Energies -1123.368008 Eh
Sum of electronic and thermal Enthalpies -1123.367064 Eh
Sum of electronic and thermal Free Energies -1123.426210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3985 -2.2466 1.8489 3.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9921 -118.0474 -111.3667 -1.8067 4.5038 8.2940

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