GENERAL INFO

Title: 000020983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -698.857525335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4957 -1.1189 0.7403 2.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8847 -80.4440 -88.2759 14.6806 4.5924 6.1210

JOB |

Energies

Energy Value Units
SCF Done: -698.857556320 Eh
Zero-point correction 0.222363 Eh
Thermal correction to Energy 0.237443 Eh
Thermal correction to Enthalpy 0.238388 Eh
Thermal correction to Gibbs Free Energy 0.179983 Eh
Sum of electronic and zero-point Energies -698.635193 Eh
Sum of electronic and thermal Energies -698.620113 Eh
Sum of electronic and thermal Enthalpies -698.619169 Eh
Sum of electronic and thermal Free Energies -698.677573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4933 0.7979 -1.0850 2.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2227 -77.3226 -90.8677 -15.3791 0.0506 2.1386

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