GENERAL INFO

Title: 000122311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92005
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: -741.219197464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7389 -0.4101 -0.1525 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8600 -82.6270 -89.4806 23.4349 4.6207 1.8477

JOB |

Energies

Energy Value Units
SCF Done: -741.219206802 Eh
Zero-point correction 0.176512 Eh
Thermal correction to Energy 0.189679 Eh
Thermal correction to Enthalpy 0.190623 Eh
Thermal correction to Gibbs Free Energy 0.136931 Eh
Sum of electronic and zero-point Energies -741.042695 Eh
Sum of electronic and thermal Energies -741.029528 Eh
Sum of electronic and thermal Enthalpies -741.028583 Eh
Sum of electronic and thermal Free Energies -741.082276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7392 -0.4348 0.0152 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3036 -82.0704 -89.9241 -24.0432 0.0223 0.0024

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