GENERAL INFO

Title: 000005115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2909
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: -703.168854400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0397 0.5501 -0.8172 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7471 -79.7075 -73.2959 14.1265 2.2002 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -703.168818628 Eh
Zero-point correction 0.169655 Eh
Thermal correction to Energy 0.182946 Eh
Thermal correction to Enthalpy 0.183890 Eh
Thermal correction to Gibbs Free Energy 0.127981 Eh
Sum of electronic and zero-point Energies -702.999163 Eh
Sum of electronic and thermal Energies -702.985873 Eh
Sum of electronic and thermal Enthalpies -702.984929 Eh
Sum of electronic and thermal Free Energies -703.040838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0761 -0.2633 0.8667 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3887 -76.6685 -77.8771 -11.3789 -8.5310 -4.0656

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