GENERAL INFO

Title: 000158984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5
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: -583.161354968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3253 -2.4970 -0.0809 5.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2457 -67.2925 -76.4495 12.3316 0.0143 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -583.161344459 Eh
Zero-point correction 0.170056 Eh
Thermal correction to Energy 0.179808 Eh
Thermal correction to Enthalpy 0.180752 Eh
Thermal correction to Gibbs Free Energy 0.134712 Eh
Sum of electronic and zero-point Energies -582.991288 Eh
Sum of electronic and thermal Energies -582.981537 Eh
Sum of electronic and thermal Enthalpies -582.980593 Eh
Sum of electronic and thermal Free Energies -583.026632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3885 -2.3571 0.1008 5.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6610 -68.1971 -76.4618 -12.5659 0.0741 0.9953

Report data Creative Commons License
This HTML file Creative Commons License