GENERAL INFO

Title: 000155620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -703.070155453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4140 -3.7727 1.2667 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3396 -77.0834 -80.7994 10.3797 9.8252 0.6997

JOB |

Energies

Energy Value Units
SCF Done: -703.070155440 Eh
Zero-point correction 0.168073 Eh
Thermal correction to Energy 0.179728 Eh
Thermal correction to Enthalpy 0.180672 Eh
Thermal correction to Gibbs Free Energy 0.128018 Eh
Sum of electronic and zero-point Energies -702.902083 Eh
Sum of electronic and thermal Energies -702.890428 Eh
Sum of electronic and thermal Enthalpies -702.889484 Eh
Sum of electronic and thermal Free Energies -702.942138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 3.7763 1.2328 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5989 -76.7865 -80.9700 10.5311 -9.8695 -0.6568

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