GENERAL INFO

Title: 000104332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 2
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: -642.552027414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4303 -0.4793 0.9276 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8341 -78.6669 -78.5975 9.0826 0.9541 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -642.551985434 Eh
Zero-point correction 0.195359 Eh
Thermal correction to Energy 0.209858 Eh
Thermal correction to Enthalpy 0.210802 Eh
Thermal correction to Gibbs Free Energy 0.152490 Eh
Sum of electronic and zero-point Energies -642.356627 Eh
Sum of electronic and thermal Energies -642.342127 Eh
Sum of electronic and thermal Enthalpies -642.341183 Eh
Sum of electronic and thermal Free Energies -642.399495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4229 0.0023 1.0693 3.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1944 -78.7274 -78.6712 8.6064 2.7252 -0.0390

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