GENERAL INFO

Title: 000209628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122803
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: -741.218496798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7708 4.6606 0.3413 5.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3032 -90.5487 -83.1070 3.0194 -4.3451 -1.6985

JOB |

Energies

Energy Value Units
SCF Done: -741.218500431 Eh
Zero-point correction 0.176979 Eh
Thermal correction to Energy 0.189691 Eh
Thermal correction to Enthalpy 0.190635 Eh
Thermal correction to Gibbs Free Energy 0.135861 Eh
Sum of electronic and zero-point Energies -741.041522 Eh
Sum of electronic and thermal Energies -741.028810 Eh
Sum of electronic and thermal Enthalpies -741.027865 Eh
Sum of electronic and thermal Free Energies -741.082639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6241 -4.7462 0.3266 5.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6941 -91.3244 -82.6399 -1.7459 4.6826 -0.3456

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