GENERAL INFO

Title: 000096371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -565.031239919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3589 -6.5065 0.0015 7.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0005 -62.0151 -73.6738 -12.3552 0.0076 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -565.031240042 Eh
Zero-point correction 0.150010 Eh
Thermal correction to Energy 0.161025 Eh
Thermal correction to Enthalpy 0.161969 Eh
Thermal correction to Gibbs Free Energy 0.111927 Eh
Sum of electronic and zero-point Energies -564.881230 Eh
Sum of electronic and thermal Energies -564.870215 Eh
Sum of electronic and thermal Enthalpies -564.869271 Eh
Sum of electronic and thermal Free Energies -564.919313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4300 -6.4582 0.0015 7.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1014 -62.7529 -73.6738 -11.2137 0.0067 -0.0011

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