GENERAL INFO

Title: 000004661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -663.825892713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0064 0.0758 -2.2558 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1048 -68.7142 -77.9827 0.0170 -2.1999 0.3770

JOB |

Energies

Energy Value Units
SCF Done: -663.825892340 Eh
Zero-point correction 0.140981 Eh
Thermal correction to Energy 0.151633 Eh
Thermal correction to Enthalpy 0.152577 Eh
Thermal correction to Gibbs Free Energy 0.102446 Eh
Sum of electronic and zero-point Energies -663.684911 Eh
Sum of electronic and thermal Energies -663.674259 Eh
Sum of electronic and thermal Enthalpies -663.673315 Eh
Sum of electronic and thermal Free Energies -663.723446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0094 0.1130 -2.2462 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7755 -68.7280 -77.8954 0.0563 -2.2237 0.5177

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