GENERAL INFO

Title: 000255588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O
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: -682.799349475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4806 -1.5116 7.3376 9.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0064 -91.6004 -108.4596 5.6873 -28.2716 8.5956

JOB |

Energies

Energy Value Units
SCF Done: -682.799359822 Eh
Zero-point correction 0.235296 Eh
Thermal correction to Energy 0.249430 Eh
Thermal correction to Enthalpy 0.250374 Eh
Thermal correction to Gibbs Free Energy 0.193377 Eh
Sum of electronic and zero-point Energies -682.564064 Eh
Sum of electronic and thermal Energies -682.549930 Eh
Sum of electronic and thermal Enthalpies -682.548986 Eh
Sum of electronic and thermal Free Energies -682.605983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7909 6.1152 -0.1843 9.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7964 -92.7110 -89.3209 27.2368 -0.3399 0.1681

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