GENERAL INFO

Title: 000074777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41873
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: -703.070447963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2925 -1.8514 0.8042 6.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9753 -80.5332 -80.5750 -3.2193 2.5386 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -703.070433257 Eh
Zero-point correction 0.168039 Eh
Thermal correction to Energy 0.181270 Eh
Thermal correction to Enthalpy 0.182214 Eh
Thermal correction to Gibbs Free Energy 0.126171 Eh
Sum of electronic and zero-point Energies -702.902394 Eh
Sum of electronic and thermal Energies -702.889163 Eh
Sum of electronic and thermal Enthalpies -702.888219 Eh
Sum of electronic and thermal Free Energies -702.944262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1861 2.3234 -0.0237 6.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3609 -79.9532 -80.5541 -3.3830 0.0392 0.0537

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