GENERAL INFO

Title: 000086975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57226
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: -738.947592095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8520 -0.0009 -0.3801 5.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8837 -72.5875 -85.9774 0.0080 7.0901 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -738.947582757 Eh
Zero-point correction 0.144079 Eh
Thermal correction to Energy 0.156240 Eh
Thermal correction to Enthalpy 0.157184 Eh
Thermal correction to Gibbs Free Energy 0.103873 Eh
Sum of electronic and zero-point Energies -738.803503 Eh
Sum of electronic and thermal Energies -738.791343 Eh
Sum of electronic and thermal Enthalpies -738.790399 Eh
Sum of electronic and thermal Free Energies -738.843709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8393 0.0007 -0.5435 5.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4766 -72.5878 -86.3331 0.0092 -6.8810 0.0126

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