GENERAL INFO

Title: 000116386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -759.021072723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -2.0527 0.0010 2.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.1418 -101.8694 -112.2755 -0.0261 17.1009 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -759.021095959 Eh
Zero-point correction 0.248160 Eh
Thermal correction to Energy 0.267335 Eh
Thermal correction to Enthalpy 0.268279 Eh
Thermal correction to Gibbs Free Energy 0.198058 Eh
Sum of electronic and zero-point Energies -758.772935 Eh
Sum of electronic and thermal Energies -758.753761 Eh
Sum of electronic and thermal Enthalpies -758.752816 Eh
Sum of electronic and thermal Free Energies -758.823038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0013 -0.0016 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1816 -111.2359 -101.4310 -1.2869 0.0215 0.0054

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