GENERAL INFO

Title: 000221767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2S
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: -1048.48943782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 -1.4576 -0.3924 1.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4207 -101.2053 -107.7367 -0.3539 2.4419 -1.9414

JOB |

Energies

Energy Value Units
SCF Done: -1048.48946045 Eh
Zero-point correction 0.244099 Eh
Thermal correction to Energy 0.259243 Eh
Thermal correction to Enthalpy 0.260187 Eh
Thermal correction to Gibbs Free Energy 0.199979 Eh
Sum of electronic and zero-point Energies -1048.245362 Eh
Sum of electronic and thermal Energies -1048.230218 Eh
Sum of electronic and thermal Enthalpies -1048.229273 Eh
Sum of electronic and thermal Free Energies -1048.289481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 1.2405 -0.8890 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6047 -101.1855 -108.4858 -1.9673 -1.5243 -0.2203

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