GENERAL INFO

Title: 000012089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6664
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: -530.820260829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7546 -2.1720 0.1673 6.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6149 -62.6437 -65.5916 5.1958 0.8634 0.0872

JOB |

Energies

Energy Value Units
SCF Done: -530.820256895 Eh
Zero-point correction 0.144933 Eh
Thermal correction to Energy 0.155264 Eh
Thermal correction to Enthalpy 0.156208 Eh
Thermal correction to Gibbs Free Energy 0.109117 Eh
Sum of electronic and zero-point Energies -530.675324 Eh
Sum of electronic and thermal Energies -530.664993 Eh
Sum of electronic and thermal Enthalpies -530.664048 Eh
Sum of electronic and thermal Free Energies -530.711140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7426 2.2096 0.0041 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0736 -62.8327 -65.6215 5.3231 -0.0088 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License