GENERAL INFO

Title: 000040827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -778.193711870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2274 2.8128 2.1629 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0134 -86.5075 -88.8880 8.9256 -2.9420 -6.0586

JOB |

Energies

Energy Value Units
SCF Done: -778.193703816 Eh
Zero-point correction 0.171024 Eh
Thermal correction to Energy 0.185808 Eh
Thermal correction to Enthalpy 0.186752 Eh
Thermal correction to Gibbs Free Energy 0.126887 Eh
Sum of electronic and zero-point Energies -778.022680 Eh
Sum of electronic and thermal Energies -778.007896 Eh
Sum of electronic and thermal Enthalpies -778.006952 Eh
Sum of electronic and thermal Free Energies -778.066817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5778 2.4123 -1.2581 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6987 -85.8366 -89.3611 -9.7719 -2.3530 5.3388

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