GENERAL INFO

Title: 000090385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 1
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: -508.502221068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4318 2.0882 0.0001 2.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0745 -58.0348 -64.3203 -6.8134 -0.3209 -0.2532

JOB |

Energies

Energy Value Units
SCF Done: -508.502235212 Eh
Zero-point correction 0.109600 Eh
Thermal correction to Energy 0.118796 Eh
Thermal correction to Enthalpy 0.119740 Eh
Thermal correction to Gibbs Free Energy 0.074576 Eh
Sum of electronic and zero-point Energies -508.392635 Eh
Sum of electronic and thermal Energies -508.383439 Eh
Sum of electronic and thermal Enthalpies -508.382495 Eh
Sum of electronic and thermal Free Energies -508.427659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2838 2.1823 0.0009 2.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -58.8879 -64.3163 8.3111 0.0078 0.0054

Report data Creative Commons License
This HTML file Creative Commons License