GENERAL INFO

Title: 000151242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 4
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: -662.577760127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0904 1.2333 1.2992 1.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4727 -70.3262 -72.3819 -5.6893 -4.9728 0.3011

JOB |

Energies

Energy Value Units
SCF Done: -662.577768428 Eh
Zero-point correction 0.117066 Eh
Thermal correction to Energy 0.128310 Eh
Thermal correction to Enthalpy 0.129254 Eh
Thermal correction to Gibbs Free Energy 0.077947 Eh
Sum of electronic and zero-point Energies -662.460703 Eh
Sum of electronic and thermal Energies -662.449458 Eh
Sum of electronic and thermal Enthalpies -662.448514 Eh
Sum of electronic and thermal Free Energies -662.499821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 -1.3396 1.1895 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4480 -70.3122 -72.4730 -6.1632 4.5013 -0.0825

Report data Creative Commons License
This HTML file Creative Commons License