GENERAL INFO

Title: 000208337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -640.113417731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0833 4.5615 2.5058 11.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9469 -74.9745 -75.7653 -6.5965 -5.9607 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -640.113434575 Eh
Zero-point correction 0.153540 Eh
Thermal correction to Energy 0.165192 Eh
Thermal correction to Enthalpy 0.166136 Eh
Thermal correction to Gibbs Free Energy 0.115486 Eh
Sum of electronic and zero-point Energies -639.959894 Eh
Sum of electronic and thermal Energies -639.948243 Eh
Sum of electronic and thermal Enthalpies -639.947299 Eh
Sum of electronic and thermal Free Energies -639.997948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7195 -5.8559 -0.0081 11.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9332 -77.7978 -75.8313 -11.3928 0.0001 -0.0171

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