GENERAL INFO

Title: 000146997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -603.305370017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4038 2.2569 -1.2107 5.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7254 -63.0036 -68.4179 -11.1024 7.6347 -4.4536

JOB |

Energies

Energy Value Units
SCF Done: -603.305361503 Eh
Zero-point correction 0.172492 Eh
Thermal correction to Energy 0.183974 Eh
Thermal correction to Enthalpy 0.184918 Eh
Thermal correction to Gibbs Free Energy 0.134752 Eh
Sum of electronic and zero-point Energies -603.132869 Eh
Sum of electronic and thermal Energies -603.121387 Eh
Sum of electronic and thermal Enthalpies -603.120443 Eh
Sum of electronic and thermal Free Energies -603.170610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8258 3.5218 0.2646 5.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8037 -57.0016 -70.9554 -6.2768 1.3563 0.3214

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