GENERAL INFO

Title: 000149061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -682.697500303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -0.1416 -0.0437 0.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2948 -76.1716 -89.1249 -5.0454 1.9656 -6.9131

JOB |

Energies

Energy Value Units
SCF Done: -682.697509397 Eh
Zero-point correction 0.232328 Eh
Thermal correction to Energy 0.247067 Eh
Thermal correction to Enthalpy 0.248011 Eh
Thermal correction to Gibbs Free Energy 0.189728 Eh
Sum of electronic and zero-point Energies -682.465181 Eh
Sum of electronic and thermal Energies -682.450442 Eh
Sum of electronic and thermal Enthalpies -682.449498 Eh
Sum of electronic and thermal Free Energies -682.507781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0482 0.1508 0.0595 0.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6768 -77.2714 -90.6649 5.3368 -2.2699 -4.6216

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