GENERAL INFO

Title: 000148218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -550.153196228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8543 -0.1499 0.1614 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1392 -69.8258 -74.3265 3.8802 1.1393 -1.0167

JOB |

Energies

Energy Value Units
SCF Done: -550.153208474 Eh
Zero-point correction 0.182039 Eh
Thermal correction to Energy 0.194232 Eh
Thermal correction to Enthalpy 0.195176 Eh
Thermal correction to Gibbs Free Energy 0.142879 Eh
Sum of electronic and zero-point Energies -549.971170 Eh
Sum of electronic and thermal Energies -549.958976 Eh
Sum of electronic and thermal Enthalpies -549.958032 Eh
Sum of electronic and thermal Free Energies -550.010330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 -0.2688 0.0064 1.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2927 -69.8604 -74.6575 -2.1113 -0.0249 -0.0018

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