GENERAL INFO

Title: 000051231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 6 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: -1462.28196332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1099 -2.1859 0.3566 7.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8648 -146.7196 -165.6441 1.7998 0.0334 -3.3650

JOB |

Energies

Energy Value Units
SCF Done: -1462.28187847 Eh
Zero-point correction 0.384596 Eh
Thermal correction to Energy 0.407973 Eh
Thermal correction to Enthalpy 0.408917 Eh
Thermal correction to Gibbs Free Energy 0.329850 Eh
Sum of electronic and zero-point Energies -1461.897282 Eh
Sum of electronic and thermal Energies -1461.873905 Eh
Sum of electronic and thermal Enthalpies -1461.872961 Eh
Sum of electronic and thermal Free Energies -1461.952029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1816 4.1511 -0.1097 7.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8801 -147.3808 -166.1748 -1.9655 -1.3318 -0.1836

Report data Creative Commons License
This HTML file Creative Commons License