GENERAL INFO

Title: 000164980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 3
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: -680.873209129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1656 -1.7048 -2.8494 6.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4226 -84.7751 -62.1669 7.8554 -1.7627 1.1780

JOB |

Energies

Energy Value Units
SCF Done: -680.873189725 Eh
Zero-point correction 0.219026 Eh
Thermal correction to Energy 0.234682 Eh
Thermal correction to Enthalpy 0.235626 Eh
Thermal correction to Gibbs Free Energy 0.174798 Eh
Sum of electronic and zero-point Energies -680.654164 Eh
Sum of electronic and thermal Energies -680.638507 Eh
Sum of electronic and thermal Enthalpies -680.637563 Eh
Sum of electronic and thermal Free Energies -680.698391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3084 -1.4312 -2.7341 6.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1313 -69.8799 -77.5517 5.1945 -5.2377 11.0685

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