GENERAL INFO

Title: 000135700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6 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: -750.642490632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5319 4.6555 1.5374 6.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9105 -94.5831 -90.6489 1.8875 3.0884 -3.3085

JOB |

Energies

Energy Value Units
SCF Done: -750.642497247 Eh
Zero-point correction 0.186215 Eh
Thermal correction to Energy 0.200472 Eh
Thermal correction to Enthalpy 0.201416 Eh
Thermal correction to Gibbs Free Energy 0.144848 Eh
Sum of electronic and zero-point Energies -750.456282 Eh
Sum of electronic and thermal Energies -750.442025 Eh
Sum of electronic and thermal Enthalpies -750.441081 Eh
Sum of electronic and thermal Free Energies -750.497650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6302 6.0021 -0.2997 6.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0233 -84.6362 -89.8489 -17.2413 0.3725 2.7336

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