GENERAL INFO

Title: 000000472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -741.210178844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5504 1.0711 -0.6385 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5779 -82.3775 -90.0201 -3.2909 -2.1319 -7.5261

JOB |

Energies

Energy Value Units
SCF Done: -741.210172357 Eh
Zero-point correction 0.175266 Eh
Thermal correction to Energy 0.188885 Eh
Thermal correction to Enthalpy 0.189829 Eh
Thermal correction to Gibbs Free Energy 0.132892 Eh
Sum of electronic and zero-point Energies -741.034906 Eh
Sum of electronic and thermal Energies -741.021287 Eh
Sum of electronic and thermal Enthalpies -741.020343 Eh
Sum of electronic and thermal Free Energies -741.077280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 0.6663 0.8260 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1698 -88.5629 -83.8898 3.9020 -1.2880 8.0455

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