GENERAL INFO

Title: 000096029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 2
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: -621.683035277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6779 1.1583 0.0003 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0343 -76.0028 -74.0450 -7.1126 -0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -621.683035364 Eh
Zero-point correction 0.121881 Eh
Thermal correction to Energy 0.131291 Eh
Thermal correction to Enthalpy 0.132235 Eh
Thermal correction to Gibbs Free Energy 0.086294 Eh
Sum of electronic and zero-point Energies -621.561155 Eh
Sum of electronic and thermal Energies -621.551745 Eh
Sum of electronic and thermal Enthalpies -621.550801 Eh
Sum of electronic and thermal Free Energies -621.596741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6777 1.1591 0.0003 4.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3288 -75.9863 -74.0450 -6.9880 -0.0004 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License