GENERAL INFO

Title: 000234980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N3PS
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: -1598.97026875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -0.0907 4.0540 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0806 -138.2096 -153.6418 0.0831 1.1162 0.4434

JOB |

Energies

Energy Value Units
SCF Done: -1598.97021799 Eh
Zero-point correction 0.319981 Eh
Thermal correction to Energy 0.341358 Eh
Thermal correction to Enthalpy 0.342302 Eh
Thermal correction to Gibbs Free Energy 0.265519 Eh
Sum of electronic and zero-point Energies -1598.650237 Eh
Sum of electronic and thermal Energies -1598.628860 Eh
Sum of electronic and thermal Enthalpies -1598.627916 Eh
Sum of electronic and thermal Free Energies -1598.704699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 -0.0046 -4.0651 4.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9579 -138.2416 -153.2213 0.0474 0.0909 0.0174

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