GENERAL INFO

Title: 000070156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -701.869803637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7368 0.5926 -0.0296 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4895 -77.6697 -81.5505 -9.3726 -0.4371 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -701.869800489 Eh
Zero-point correction 0.146476 Eh
Thermal correction to Energy 0.158726 Eh
Thermal correction to Enthalpy 0.159670 Eh
Thermal correction to Gibbs Free Energy 0.106189 Eh
Sum of electronic and zero-point Energies -701.723325 Eh
Sum of electronic and thermal Energies -701.711074 Eh
Sum of electronic and thermal Enthalpies -701.710130 Eh
Sum of electronic and thermal Free Energies -701.763611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7414 -0.5635 0.0027 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6452 -77.8295 -81.5457 9.5069 0.0267 0.0067

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