GENERAL INFO

Title: 000224573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3
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: -472.689518414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1378 0.7349 0.0223 2.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9182 -64.5560 -68.0270 0.1746 0.4609 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -472.689528343 Eh
Zero-point correction 0.137401 Eh
Thermal correction to Energy 0.145594 Eh
Thermal correction to Enthalpy 0.146538 Eh
Thermal correction to Gibbs Free Energy 0.104573 Eh
Sum of electronic and zero-point Energies -472.552127 Eh
Sum of electronic and thermal Energies -472.543934 Eh
Sum of electronic and thermal Enthalpies -472.542990 Eh
Sum of electronic and thermal Free Energies -472.584956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1500 -0.6984 0.0130 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1946 -64.5764 -68.0340 0.3416 0.0554 -0.0160

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