GENERAL INFO

Title: 000241520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2
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: -456.648811539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 -2.7301 0.0002 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8456 -60.3025 -66.8028 -0.8411 0.0010 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -456.648776024 Eh
Zero-point correction 0.148331 Eh
Thermal correction to Energy 0.156734 Eh
Thermal correction to Enthalpy 0.157678 Eh
Thermal correction to Gibbs Free Energy 0.115074 Eh
Sum of electronic and zero-point Energies -456.500445 Eh
Sum of electronic and thermal Energies -456.492042 Eh
Sum of electronic and thermal Enthalpies -456.491098 Eh
Sum of electronic and thermal Free Energies -456.533702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1641 2.9348 0.0002 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5813 -60.7938 -66.8018 -0.9240 -0.0016 0.0011

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