GENERAL INFO

Title: 000065512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38479
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: -703.175176222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9734 2.1315 0.0645 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2162 -60.8960 -83.1089 -12.5246 0.1858 0.2458

JOB |

Energies

Energy Value Units
SCF Done: -703.175184311 Eh
Zero-point correction 0.168939 Eh
Thermal correction to Energy 0.181557 Eh
Thermal correction to Enthalpy 0.182502 Eh
Thermal correction to Gibbs Free Energy 0.128959 Eh
Sum of electronic and zero-point Energies -703.006245 Eh
Sum of electronic and thermal Energies -702.993627 Eh
Sum of electronic and thermal Enthalpies -702.992683 Eh
Sum of electronic and thermal Free Energies -703.046225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0327 -2.0758 0.0192 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5886 -61.7588 -83.1049 -13.3448 0.0312 0.0276

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