GENERAL INFO

Title: 000240972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O2S
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: -1353.38646921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7871 2.7892 0.4765 3.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0597 -146.1390 -141.5961 1.0812 5.8515 -3.3708

JOB |

Energies

Energy Value Units
SCF Done: -1353.38642148 Eh
Zero-point correction 0.319536 Eh
Thermal correction to Energy 0.341227 Eh
Thermal correction to Enthalpy 0.342171 Eh
Thermal correction to Gibbs Free Energy 0.265216 Eh
Sum of electronic and zero-point Energies -1353.066886 Eh
Sum of electronic and thermal Energies -1353.045195 Eh
Sum of electronic and thermal Enthalpies -1353.044251 Eh
Sum of electronic and thermal Free Energies -1353.121206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 2.3148 -0.0277 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7266 -145.1958 -139.5292 -2.3212 6.6131 1.5518

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