GENERAL INFO

Title: 000283406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4
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: -565.909294844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1453 -0.0458 0.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2769 -86.8501 -85.3300 0.0000 0.0002 -0.2764

JOB |

Energies

Energy Value Units
SCF Done: -565.909267579 Eh
Zero-point correction 0.151650 Eh
Thermal correction to Energy 0.165528 Eh
Thermal correction to Enthalpy 0.166473 Eh
Thermal correction to Gibbs Free Energy 0.109731 Eh
Sum of electronic and zero-point Energies -565.757617 Eh
Sum of electronic and thermal Energies -565.743739 Eh
Sum of electronic and thermal Enthalpies -565.742795 Eh
Sum of electronic and thermal Free Energies -565.799537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1505 -0.0230 0.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2772 -86.8939 -85.2811 0.0004 0.0004 0.0293

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