GENERAL INFO

Title: 000065166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -812.045742537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -0.4530 1.0828 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5784 -95.9648 -107.2193 -10.7998 -5.6186 5.7174

JOB |

Energies

Energy Value Units
SCF Done: -812.045687637 Eh
Zero-point correction 0.235281 Eh
Thermal correction to Energy 0.249275 Eh
Thermal correction to Enthalpy 0.250219 Eh
Thermal correction to Gibbs Free Energy 0.194566 Eh
Sum of electronic and zero-point Energies -811.810406 Eh
Sum of electronic and thermal Energies -811.796413 Eh
Sum of electronic and thermal Enthalpies -811.795469 Eh
Sum of electronic and thermal Free Energies -811.851122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8197 -0.8921 0.7272 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3718 -101.9300 -103.2687 -8.0854 -8.0109 7.0244

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