GENERAL INFO

Title: 000138477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72084
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: -488.644923685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1200 2.4597 -0.0047 6.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4619 -56.8674 -66.3557 4.0580 -0.0066 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -488.644924218 Eh
Zero-point correction 0.123519 Eh
Thermal correction to Energy 0.130736 Eh
Thermal correction to Enthalpy 0.131681 Eh
Thermal correction to Gibbs Free Energy 0.091161 Eh
Sum of electronic and zero-point Energies -488.521405 Eh
Sum of electronic and thermal Energies -488.514188 Eh
Sum of electronic and thermal Enthalpies -488.513244 Eh
Sum of electronic and thermal Free Energies -488.553763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1303 2.4340 0.0039 6.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6156 -56.8786 -66.3557 -4.0603 -0.0062 -0.0074

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