GENERAL INFO

Title: 000226455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O2S
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: -1462.72436214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0610 9.2173 3.1342 10.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0087 -135.4811 -159.3018 19.8406 16.0014 -2.4086

JOB |

Energies

Energy Value Units
SCF Done: -1462.72432244 Eh
Zero-point correction 0.328894 Eh
Thermal correction to Energy 0.351536 Eh
Thermal correction to Enthalpy 0.352481 Eh
Thermal correction to Gibbs Free Energy 0.273095 Eh
Sum of electronic and zero-point Energies -1462.395428 Eh
Sum of electronic and thermal Energies -1462.372786 Eh
Sum of electronic and thermal Enthalpies -1462.371842 Eh
Sum of electronic and thermal Free Energies -1462.451228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6391 -3.0278 1.4356 10.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0925 -118.7436 -159.3544 -6.9216 -14.0246 -3.0540

Report data Creative Commons License
This HTML file Creative Commons License