GENERAL INFO

Title: 000012909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 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: -1178.70049358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6980 1.0196 0.0874 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1618 -108.9427 -129.7132 8.1815 1.5664 2.3674

JOB |

Energies

Energy Value Units
SCF Done: -1178.70050134 Eh
Zero-point correction 0.249868 Eh
Thermal correction to Energy 0.266991 Eh
Thermal correction to Enthalpy 0.267935 Eh
Thermal correction to Gibbs Free Energy 0.202952 Eh
Sum of electronic and zero-point Energies -1178.450634 Eh
Sum of electronic and thermal Energies -1178.433510 Eh
Sum of electronic and thermal Enthalpies -1178.432566 Eh
Sum of electronic and thermal Free Energies -1178.497549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 -1.1909 0.0037 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5037 -109.4953 -129.9912 -6.7325 -0.0035 0.0236

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