GENERAL INFO

Title: 000050919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32622
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: -703.079534392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3223 1.0048 -1.1457 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8579 -77.9708 -82.6496 8.5814 0.4294 1.2299

JOB |

Energies

Energy Value Units
SCF Done: -703.079540422 Eh
Zero-point correction 0.169823 Eh
Thermal correction to Energy 0.182141 Eh
Thermal correction to Enthalpy 0.183085 Eh
Thermal correction to Gibbs Free Energy 0.131519 Eh
Sum of electronic and zero-point Energies -702.909717 Eh
Sum of electronic and thermal Energies -702.897399 Eh
Sum of electronic and thermal Enthalpies -702.896455 Eh
Sum of electronic and thermal Free Energies -702.948021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2937 1.0690 1.1700 3.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1323 -78.0917 -82.6629 -8.3753 0.8113 -1.3524

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