GENERAL INFO

Title: 000079549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51260
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: -703.133237320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4558 -0.0010 0.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9711 -63.1924 -80.0483 -0.0012 0.0003 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -703.133237320 Eh
Zero-point correction 0.168008 Eh
Thermal correction to Energy 0.181901 Eh
Thermal correction to Enthalpy 0.182845 Eh
Thermal correction to Gibbs Free Energy 0.125331 Eh
Sum of electronic and zero-point Energies -702.965229 Eh
Sum of electronic and thermal Energies -702.951336 Eh
Sum of electronic and thermal Enthalpies -702.950392 Eh
Sum of electronic and thermal Free Energies -703.007906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4558 0.0010 0.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9711 -63.3170 -80.0483 0.0000 0.0010 0.0014

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