GENERAL INFO

Title: 000037167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -605.686868141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0909 -0.0001 0.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9618 -68.1085 -83.1000 -0.0027 -13.8924 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -605.686870525 Eh
Zero-point correction 0.214613 Eh
Thermal correction to Energy 0.229257 Eh
Thermal correction to Enthalpy 0.230201 Eh
Thermal correction to Gibbs Free Energy 0.170359 Eh
Sum of electronic and zero-point Energies -605.472258 Eh
Sum of electronic and thermal Energies -605.457613 Eh
Sum of electronic and thermal Enthalpies -605.456669 Eh
Sum of electronic and thermal Free Energies -605.516512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0909 0.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2302 -83.8306 -68.2034 -12.8582 -0.0006 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License