GENERAL INFO

Title: 000005429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2731
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: -640.251542223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0763 -2.2647 0.0010 4.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0749 -82.8554 -75.1059 -0.7010 -0.0016 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -640.251545570 Eh
Zero-point correction 0.156549 Eh
Thermal correction to Energy 0.168199 Eh
Thermal correction to Enthalpy 0.169143 Eh
Thermal correction to Gibbs Free Energy 0.117616 Eh
Sum of electronic and zero-point Energies -640.094996 Eh
Sum of electronic and thermal Energies -640.083347 Eh
Sum of electronic and thermal Enthalpies -640.082402 Eh
Sum of electronic and thermal Free Energies -640.133930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9112 -2.5390 0.0010 4.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2200 -82.6731 -75.1066 -1.5929 -0.0015 0.0017

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