GENERAL INFO

Title: 000087425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4
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: -488.663163688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5225 2.2195 0.0010 2.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0260 -62.0590 -66.5085 9.8561 0.0043 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -488.663161143 Eh
Zero-point correction 0.125036 Eh
Thermal correction to Energy 0.133049 Eh
Thermal correction to Enthalpy 0.133993 Eh
Thermal correction to Gibbs Free Energy 0.091295 Eh
Sum of electronic and zero-point Energies -488.538125 Eh
Sum of electronic and thermal Energies -488.530112 Eh
Sum of electronic and thermal Enthalpies -488.529168 Eh
Sum of electronic and thermal Free Energies -488.571867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 2.2268 0.0010 2.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7092 -62.3990 -66.5085 9.5926 0.0042 -0.0031

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