GENERAL INFO

Title: 000068312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43595
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: -550.222529127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2957 3.9352 -0.1151 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6683 -67.1095 -73.9658 7.7514 0.0388 0.0591

JOB |

Energies

Energy Value Units
SCF Done: -550.222537884 Eh
Zero-point correction 0.185556 Eh
Thermal correction to Energy 0.196340 Eh
Thermal correction to Enthalpy 0.197284 Eh
Thermal correction to Gibbs Free Energy 0.148847 Eh
Sum of electronic and zero-point Energies -550.036982 Eh
Sum of electronic and thermal Energies -550.026198 Eh
Sum of electronic and thermal Enthalpies -550.025254 Eh
Sum of electronic and thermal Free Energies -550.073691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4152 3.8950 0.0704 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6222 -66.9699 -73.9611 6.9240 -0.1382 -0.0723

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