GENERAL INFO

Title: 000007483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -530.755397514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3244 0.8146 -0.2984 9.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9135 -58.8273 -66.5930 -0.0934 0.2579 0.2947

JOB |

Energies

Energy Value Units
SCF Done: -530.755391188 Eh
Zero-point correction 0.144435 Eh
Thermal correction to Energy 0.154426 Eh
Thermal correction to Enthalpy 0.155370 Eh
Thermal correction to Gibbs Free Energy 0.108721 Eh
Sum of electronic and zero-point Energies -530.610957 Eh
Sum of electronic and thermal Energies -530.600965 Eh
Sum of electronic and thermal Enthalpies -530.600021 Eh
Sum of electronic and thermal Free Energies -530.646670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3197 0.9158 0.0169 9.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9567 -58.7962 -66.6215 0.0422 0.0793 0.0262

Report data Creative Commons License
This HTML file Creative Commons License