GENERAL INFO

Title: 000094845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -545.201169357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5305 1.9675 0.0003 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7077 -74.1552 -72.0226 1.8540 0.0022 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -545.201162280 Eh
Zero-point correction 0.164026 Eh
Thermal correction to Energy 0.174952 Eh
Thermal correction to Enthalpy 0.175896 Eh
Thermal correction to Gibbs Free Energy 0.126173 Eh
Sum of electronic and zero-point Energies -545.037137 Eh
Sum of electronic and thermal Energies -545.026210 Eh
Sum of electronic and thermal Enthalpies -545.025266 Eh
Sum of electronic and thermal Free Energies -545.074989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4982 -1.9922 0.0003 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5684 -74.3225 -72.0224 1.4248 -0.0030 -0.0011

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