GENERAL INFO

Title: 000066835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 5
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: -738.951753534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3257 -6.8733 -0.1873 8.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9864 -76.2429 -79.6442 -8.5404 -0.0683 -0.1739

JOB |

Energies

Energy Value Units
SCF Done: -738.951749929 Eh
Zero-point correction 0.144181 Eh
Thermal correction to Energy 0.156298 Eh
Thermal correction to Enthalpy 0.157242 Eh
Thermal correction to Gibbs Free Energy 0.105137 Eh
Sum of electronic and zero-point Energies -738.807569 Eh
Sum of electronic and thermal Energies -738.795452 Eh
Sum of electronic and thermal Enthalpies -738.794508 Eh
Sum of electronic and thermal Free Energies -738.846613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2667 6.9126 -0.0094 8.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2095 -76.2710 -79.6413 -8.8475 0.0725 -0.0764

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