GENERAL INFO

Title: 000021471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -570.029069195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1223 0.0754 0.9099 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3522 -59.6947 -74.3134 8.8127 -0.2449 -1.0934

JOB |

Energies

Energy Value Units
SCF Done: -570.029071756 Eh
Zero-point correction 0.171810 Eh
Thermal correction to Energy 0.183557 Eh
Thermal correction to Enthalpy 0.184501 Eh
Thermal correction to Gibbs Free Energy 0.134189 Eh
Sum of electronic and zero-point Energies -569.857262 Eh
Sum of electronic and thermal Energies -569.845515 Eh
Sum of electronic and thermal Enthalpies -569.844571 Eh
Sum of electronic and thermal Free Energies -569.894883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1244 -0.0544 0.9090 1.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9321 -60.0518 -74.3492 8.7242 0.2896 1.1465

Report data Creative Commons License
This HTML file Creative Commons License