GENERAL INFO

Title: 000023295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -645.959958561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7507 2.0700 -0.3812 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6238 -78.4533 -84.3816 -1.2077 -0.3322 0.4831

JOB |

Energies

Energy Value Units
SCF Done: -645.959917681 Eh
Zero-point correction 0.250079 Eh
Thermal correction to Energy 0.265663 Eh
Thermal correction to Enthalpy 0.266607 Eh
Thermal correction to Gibbs Free Energy 0.205655 Eh
Sum of electronic and zero-point Energies -645.709839 Eh
Sum of electronic and thermal Energies -645.694255 Eh
Sum of electronic and thermal Enthalpies -645.693311 Eh
Sum of electronic and thermal Free Energies -645.754262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2641 -0.3053 0.4780 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9594 -76.8453 -84.4239 2.2385 0.0596 0.4877

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