GENERAL INFO

Title: 000124453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90802
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: -812.031396429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 0.9008 2.1329 2.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9706 -99.9637 -100.0524 -14.8260 10.4339 -1.9834

JOB |

Energies

Energy Value Units
SCF Done: -812.031377254 Eh
Zero-point correction 0.235745 Eh
Thermal correction to Energy 0.250848 Eh
Thermal correction to Enthalpy 0.251793 Eh
Thermal correction to Gibbs Free Energy 0.191202 Eh
Sum of electronic and zero-point Energies -811.795632 Eh
Sum of electronic and thermal Energies -811.780529 Eh
Sum of electronic and thermal Enthalpies -811.779585 Eh
Sum of electronic and thermal Free Energies -811.840175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 -1.0784 -2.0472 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2721 -100.6771 -99.8415 14.1000 -11.4302 -1.7355

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