GENERAL INFO

Title: 000225502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2S
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: -1086.56589084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9015 -2.5583 2.5610 4.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6191 -113.8869 -109.7421 2.1383 10.8064 -2.9595

JOB |

Energies

Energy Value Units
SCF Done: -1086.56591562 Eh
Zero-point correction 0.251831 Eh
Thermal correction to Energy 0.267526 Eh
Thermal correction to Enthalpy 0.268471 Eh
Thermal correction to Gibbs Free Energy 0.205507 Eh
Sum of electronic and zero-point Energies -1086.314085 Eh
Sum of electronic and thermal Energies -1086.298389 Eh
Sum of electronic and thermal Enthalpies -1086.297445 Eh
Sum of electronic and thermal Free Energies -1086.360409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3315 1.6348 -2.7844 4.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2430 -113.8660 -109.5526 -6.4904 -9.6267 -0.3204

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