GENERAL INFO

Title: 000195111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 1
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: -644.696724370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5853 -1.6850 -1.1399 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7767 -84.0057 -83.5025 -17.6043 1.3604 3.4884

JOB |

Energies

Energy Value Units
SCF Done: -644.696734247 Eh
Zero-point correction 0.232883 Eh
Thermal correction to Energy 0.244872 Eh
Thermal correction to Enthalpy 0.245816 Eh
Thermal correction to Gibbs Free Energy 0.193707 Eh
Sum of electronic and zero-point Energies -644.463851 Eh
Sum of electronic and thermal Energies -644.451863 Eh
Sum of electronic and thermal Enthalpies -644.450918 Eh
Sum of electronic and thermal Free Energies -644.503027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5170 1.8278 0.9328 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5580 -84.5393 -84.3349 17.0834 -3.2818 3.5124

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