GENERAL INFO

Title: 000165043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103994
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -759.065482157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.3989 -0.0015 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3308 -98.1820 -90.2489 0.0032 4.1132 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -759.065481430 Eh
Zero-point correction 0.261829 Eh
Thermal correction to Energy 0.277277 Eh
Thermal correction to Enthalpy 0.278221 Eh
Thermal correction to Gibbs Free Energy 0.216359 Eh
Sum of electronic and zero-point Energies -758.803653 Eh
Sum of electronic and thermal Energies -758.788205 Eh
Sum of electronic and thermal Enthalpies -758.787260 Eh
Sum of electronic and thermal Free Energies -758.849123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.3989 0.0007 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3652 -98.4383 -90.2147 0.0006 -4.0876 -0.0015

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