GENERAL INFO

Title: 000082430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 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: -769.304396290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3921 2.9004 -0.0072 6.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8074 -80.4158 -86.5220 -32.6044 -0.0067 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -769.304411652 Eh
Zero-point correction 0.150937 Eh
Thermal correction to Energy 0.163813 Eh
Thermal correction to Enthalpy 0.164757 Eh
Thermal correction to Gibbs Free Energy 0.110547 Eh
Sum of electronic and zero-point Energies -769.153475 Eh
Sum of electronic and thermal Energies -769.140599 Eh
Sum of electronic and thermal Enthalpies -769.139654 Eh
Sum of electronic and thermal Free Energies -769.193865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5026 -2.6846 0.0072 6.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1190 -83.5031 -86.5221 32.7583 0.0078 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License