GENERAL INFO

Title: 000239790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4S
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: -1313.63876200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8273 1.1315 -0.1193 5.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6664 -124.3569 -151.8196 5.2870 -0.3482 -2.8614

JOB |

Energies

Energy Value Units
SCF Done: -1313.63873495 Eh
Zero-point correction 0.344073 Eh
Thermal correction to Energy 0.365955 Eh
Thermal correction to Enthalpy 0.366900 Eh
Thermal correction to Gibbs Free Energy 0.290732 Eh
Sum of electronic and zero-point Energies -1313.294662 Eh
Sum of electronic and thermal Energies -1313.272780 Eh
Sum of electronic and thermal Enthalpies -1313.271835 Eh
Sum of electronic and thermal Free Energies -1313.348003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7874 -1.3156 -0.1626 5.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0615 -124.9616 -151.7773 5.0372 0.2220 3.0197

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