GENERAL INFO

Title: 000190162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -664.970478971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7559 3.4726 3.5256 5.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1712 -86.2735 -79.2888 -2.0275 0.6079 -0.4492

JOB |

Energies

Energy Value Units
SCF Done: -664.970459266 Eh
Zero-point correction 0.162382 Eh
Thermal correction to Energy 0.174849 Eh
Thermal correction to Enthalpy 0.175793 Eh
Thermal correction to Gibbs Free Energy 0.123140 Eh
Sum of electronic and zero-point Energies -664.808077 Eh
Sum of electronic and thermal Energies -664.795610 Eh
Sum of electronic and thermal Enthalpies -664.794666 Eh
Sum of electronic and thermal Free Energies -664.847320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3898 5.5173 1.2219 5.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6011 -75.3748 -77.9680 -12.4108 5.5841 0.2404

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