GENERAL INFO

Title: 000180456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 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: -1462.69337230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4133 -0.6064 1.2680 2.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2541 -156.8338 -153.8028 19.6233 3.8014 -6.3438

JOB |

Energies

Energy Value Units
SCF Done: -1462.69332280 Eh
Zero-point correction 0.328421 Eh
Thermal correction to Energy 0.352504 Eh
Thermal correction to Enthalpy 0.353448 Eh
Thermal correction to Gibbs Free Energy 0.269025 Eh
Sum of electronic and zero-point Energies -1462.364902 Eh
Sum of electronic and thermal Energies -1462.340818 Eh
Sum of electronic and thermal Enthalpies -1462.339874 Eh
Sum of electronic and thermal Free Energies -1462.424298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4501 0.4463 -1.2634 2.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8786 -161.4712 -149.5763 -16.6869 -9.5502 -1.9144

Report data Creative Commons License
This HTML file Creative Commons License