GENERAL INFO

Title: 000247507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.293348357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0177 -6.3992 -0.0017 12.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5920 -73.4044 -76.0793 7.2910 0.0031 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -604.293349654 Eh
Zero-point correction 0.178498 Eh
Thermal correction to Energy 0.190268 Eh
Thermal correction to Enthalpy 0.191212 Eh
Thermal correction to Gibbs Free Energy 0.139300 Eh
Sum of electronic and zero-point Energies -604.114852 Eh
Sum of electronic and thermal Energies -604.103082 Eh
Sum of electronic and thermal Enthalpies -604.102138 Eh
Sum of electronic and thermal Free Energies -604.154050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0304 6.3773 -0.0047 12.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8583 -73.8228 -76.0793 -8.5816 0.0063 -0.0003

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