GENERAL INFO

Title: 000109899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -643.976091842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7511 -4.5041 -0.0020 8.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3735 -72.4261 -76.1104 10.8990 0.0420 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -643.976092336 Eh
Zero-point correction 0.153470 Eh
Thermal correction to Energy 0.164491 Eh
Thermal correction to Enthalpy 0.165436 Eh
Thermal correction to Gibbs Free Energy 0.115481 Eh
Sum of electronic and zero-point Energies -643.822623 Eh
Sum of electronic and thermal Energies -643.811601 Eh
Sum of electronic and thermal Enthalpies -643.810657 Eh
Sum of electronic and thermal Free Energies -643.860611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7973 4.4340 0.0065 8.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8632 -72.6907 -76.1102 -10.7993 -0.0402 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License