GENERAL INFO

Title: 000002358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8854
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: -778.224155633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5220 -0.8149 -0.5736 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1375 -77.7881 -90.5373 -11.6668 3.5280 -0.3962

JOB |

Energies

Energy Value Units
SCF Done: -778.224129036 Eh
Zero-point correction 0.173328 Eh
Thermal correction to Energy 0.186779 Eh
Thermal correction to Enthalpy 0.187723 Eh
Thermal correction to Gibbs Free Energy 0.133730 Eh
Sum of electronic and zero-point Energies -778.050801 Eh
Sum of electronic and thermal Energies -778.037350 Eh
Sum of electronic and thermal Enthalpies -778.036406 Eh
Sum of electronic and thermal Free Energies -778.090400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5745 -0.5243 0.5879 3.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7468 -76.2415 -90.4247 11.5428 2.6130 -1.0781

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