GENERAL INFO

Title: 000292421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2OS
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: -1161.66256130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3543 5.1191 0.4116 5.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9936 -113.6654 -122.7800 14.6691 1.8916 0.8228

JOB |

Energies

Energy Value Units
SCF Done: -1161.66253412 Eh
Zero-point correction 0.254228 Eh
Thermal correction to Energy 0.270993 Eh
Thermal correction to Enthalpy 0.271937 Eh
Thermal correction to Gibbs Free Energy 0.206607 Eh
Sum of electronic and zero-point Energies -1161.408306 Eh
Sum of electronic and thermal Energies -1161.391541 Eh
Sum of electronic and thermal Enthalpies -1161.390597 Eh
Sum of electronic and thermal Free Energies -1161.455928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4261 5.1295 0.0708 5.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1719 -112.2432 -122.8193 13.6008 1.2270 0.7206

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