GENERAL INFO

Title: 000187546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 3
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: -699.351421536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8447 2.4599 0.3059 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4005 -113.2007 -81.3185 0.7440 6.4721 -9.1628

JOB |

Energies

Energy Value Units
SCF Done: -699.351406491 Eh
Zero-point correction 0.168917 Eh
Thermal correction to Energy 0.181726 Eh
Thermal correction to Enthalpy 0.182670 Eh
Thermal correction to Gibbs Free Energy 0.128905 Eh
Sum of electronic and zero-point Energies -699.182490 Eh
Sum of electronic and thermal Energies -699.169681 Eh
Sum of electronic and thermal Enthalpies -699.168736 Eh
Sum of electronic and thermal Free Energies -699.222502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2626 -2.1048 -0.0011 3.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6189 -114.9443 -80.0647 -14.8214 0.0272 -0.0234

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