GENERAL INFO

Title: 000190423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 O 1
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: -660.826617698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2511 4.6344 -0.7852 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8363 -76.2524 -83.5716 3.5593 -1.7155 -0.5189

JOB |

Energies

Energy Value Units
SCF Done: -660.826617095 Eh
Zero-point correction 0.216419 Eh
Thermal correction to Energy 0.231308 Eh
Thermal correction to Enthalpy 0.232252 Eh
Thermal correction to Gibbs Free Energy 0.171262 Eh
Sum of electronic and zero-point Energies -660.610198 Eh
Sum of electronic and thermal Energies -660.595309 Eh
Sum of electronic and thermal Enthalpies -660.594365 Eh
Sum of electronic and thermal Free Energies -660.655355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5957 4.5018 0.9201 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1590 -76.3249 -83.6516 -3.1521 -1.4575 0.5428

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