GENERAL INFO

Title: 000088901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3
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: -434.618095202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6544 -2.6934 0.1322 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5032 -41.3843 -63.8936 4.6434 -0.2903 -0.6200

JOB |

Energies

Energy Value Units
SCF Done: -434.618097932 Eh
Zero-point correction 0.131609 Eh
Thermal correction to Energy 0.139071 Eh
Thermal correction to Enthalpy 0.140015 Eh
Thermal correction to Gibbs Free Energy 0.099825 Eh
Sum of electronic and zero-point Energies -434.486489 Eh
Sum of electronic and thermal Energies -434.479027 Eh
Sum of electronic and thermal Enthalpies -434.478083 Eh
Sum of electronic and thermal Free Energies -434.518272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9163 -2.4099 0.0550 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5787 -42.7978 -63.9135 6.0241 -0.1180 -0.1511

Report data Creative Commons License
This HTML file Creative Commons License