GENERAL INFO

Title: 000264928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O3
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: -834.335916574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0619 -1.2241 3.3363 5.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5070 -115.4541 -104.3293 -5.5947 -9.9956 4.9090

JOB |

Energies

Energy Value Units
SCF Done: -834.335918811 Eh
Zero-point correction 0.264249 Eh
Thermal correction to Energy 0.282725 Eh
Thermal correction to Enthalpy 0.283669 Eh
Thermal correction to Gibbs Free Energy 0.217411 Eh
Sum of electronic and zero-point Energies -834.071670 Eh
Sum of electronic and thermal Energies -834.053194 Eh
Sum of electronic and thermal Enthalpies -834.052250 Eh
Sum of electronic and thermal Free Energies -834.118508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9667 -1.6522 -3.2651 5.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8778 -115.9364 -103.6639 0.2636 -10.5882 -3.2504

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