GENERAL INFO

Title: 000126798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -749.550520942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0450 3.2416 0.4211 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2301 -100.6460 -85.5071 -16.0303 -1.5540 -0.9285

JOB |

Energies

Energy Value Units
SCF Done: -749.550515378 Eh
Zero-point correction 0.164250 Eh
Thermal correction to Energy 0.177476 Eh
Thermal correction to Enthalpy 0.178421 Eh
Thermal correction to Gibbs Free Energy 0.123682 Eh
Sum of electronic and zero-point Energies -749.386265 Eh
Sum of electronic and thermal Energies -749.373039 Eh
Sum of electronic and thermal Enthalpies -749.372095 Eh
Sum of electronic and thermal Free Energies -749.426833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0582 3.2502 0.2586 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5333 -100.4302 -85.4380 -16.2666 -1.1312 -0.1213

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