GENERAL INFO

Title: 000264718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4OS
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: -1198.53250479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 -0.6452 1.4291 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9093 -126.1547 -123.6287 -6.6902 -11.5802 -1.0162

JOB |

Energies

Energy Value Units
SCF Done: -1198.53247809 Eh
Zero-point correction 0.319968 Eh
Thermal correction to Energy 0.340241 Eh
Thermal correction to Enthalpy 0.341185 Eh
Thermal correction to Gibbs Free Energy 0.267013 Eh
Sum of electronic and zero-point Energies -1198.212510 Eh
Sum of electronic and thermal Energies -1198.192237 Eh
Sum of electronic and thermal Enthalpies -1198.191293 Eh
Sum of electronic and thermal Free Energies -1198.265465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 0.4626 -1.5014 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9549 -126.2767 -123.5592 8.0463 10.8303 -0.8218

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