GENERAL INFO

Title: 000242658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N6S
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: -1307.70200472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1399 -2.6477 -4.3415 6.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1648 -131.2391 -138.1922 -4.6910 -13.1201 -1.1165

JOB |

Energies

Energy Value Units
SCF Done: -1307.70195621 Eh
Zero-point correction 0.316456 Eh
Thermal correction to Energy 0.337490 Eh
Thermal correction to Enthalpy 0.338434 Eh
Thermal correction to Gibbs Free Energy 0.262277 Eh
Sum of electronic and zero-point Energies -1307.385500 Eh
Sum of electronic and thermal Energies -1307.364466 Eh
Sum of electronic and thermal Enthalpies -1307.363522 Eh
Sum of electronic and thermal Free Energies -1307.439679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2146 4.8212 1.4122 6.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7708 -135.3271 -131.5179 -14.1388 -0.3318 0.2573

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