GENERAL INFO

Title: 000131918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 S 1
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: -1049.65362745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5016 0.4750 4.2188 4.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2239 -103.6409 -112.0990 0.8921 1.1514 5.6549

JOB |

Energies

Energy Value Units
SCF Done: -1049.65366305 Eh
Zero-point correction 0.267065 Eh
Thermal correction to Energy 0.283109 Eh
Thermal correction to Enthalpy 0.284053 Eh
Thermal correction to Gibbs Free Energy 0.220748 Eh
Sum of electronic and zero-point Energies -1049.386598 Eh
Sum of electronic and thermal Energies -1049.370554 Eh
Sum of electronic and thermal Enthalpies -1049.369610 Eh
Sum of electronic and thermal Free Energies -1049.432915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4338 -1.8838 -3.8302 4.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0378 -100.7892 -114.5302 -1.5698 -1.7820 2.0481

Report data Creative Commons License
This HTML file Creative Commons License