GENERAL INFO

Title: 000273848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O2
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: -759.104614340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 -0.0004 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3438 -90.6788 -96.7769 5.4439 10.0809 -3.9143

JOB |

Energies

Energy Value Units
SCF Done: -759.104559113 Eh
Zero-point correction 0.262573 Eh
Thermal correction to Energy 0.277749 Eh
Thermal correction to Enthalpy 0.278693 Eh
Thermal correction to Gibbs Free Energy 0.219465 Eh
Sum of electronic and zero-point Energies -758.841987 Eh
Sum of electronic and thermal Energies -758.826810 Eh
Sum of electronic and thermal Enthalpies -758.825866 Eh
Sum of electronic and thermal Free Energies -758.885094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0007 -0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2500 -88.9685 -99.5846 1.2386 -11.2389 1.3439

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