GENERAL INFO

Title: 000211594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4S
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: -1199.46859479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7320 1.5525 0.8226 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1751 -120.4382 -129.7560 10.7667 -0.7087 4.5170

JOB |

Energies

Energy Value Units
SCF Done: -1199.46859353 Eh
Zero-point correction 0.328723 Eh
Thermal correction to Energy 0.347878 Eh
Thermal correction to Enthalpy 0.348822 Eh
Thermal correction to Gibbs Free Energy 0.277163 Eh
Sum of electronic and zero-point Energies -1199.139870 Eh
Sum of electronic and thermal Energies -1199.120716 Eh
Sum of electronic and thermal Enthalpies -1199.119772 Eh
Sum of electronic and thermal Free Energies -1199.191431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7719 1.5887 0.7090 1.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0867 -120.1405 -130.3338 11.7741 -1.1715 3.9631

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