GENERAL INFO

Title: 000169316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 2
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: -758.006228827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 3.4423 -0.2491 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7958 -87.9414 -95.4406 -6.7281 -1.4831 -0.6085

JOB |

Energies

Energy Value Units
SCF Done: -758.006217465 Eh
Zero-point correction 0.240591 Eh
Thermal correction to Energy 0.256140 Eh
Thermal correction to Enthalpy 0.257084 Eh
Thermal correction to Gibbs Free Energy 0.195941 Eh
Sum of electronic and zero-point Energies -757.765626 Eh
Sum of electronic and thermal Energies -757.750077 Eh
Sum of electronic and thermal Enthalpies -757.749133 Eh
Sum of electronic and thermal Free Energies -757.810277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 3.4417 0.2364 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9541 -87.4500 -95.4785 6.9667 -1.5033 0.5599

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