GENERAL INFO

Title: 000078339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53181
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: -703.142325483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9031 0.0004 0.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9105 -96.6463 -79.8654 0.0007 -0.0052 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -703.142325483 Eh
Zero-point correction 0.168581 Eh
Thermal correction to Energy 0.182438 Eh
Thermal correction to Enthalpy 0.183382 Eh
Thermal correction to Gibbs Free Energy 0.126535 Eh
Sum of electronic and zero-point Energies -702.973744 Eh
Sum of electronic and thermal Energies -702.959888 Eh
Sum of electronic and thermal Enthalpies -702.958943 Eh
Sum of electronic and thermal Free Energies -703.015790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9031 0.0004 0.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9104 -96.6204 -79.8654 0.0000 -0.0052 -0.0012

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