GENERAL INFO

Title: 000161175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101783
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: -778.336056832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3615 3.3473 2.2784 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6072 -80.7875 -85.3950 5.3781 3.5255 4.8710

JOB |

Energies

Energy Value Units
SCF Done: -778.336052208 Eh
Zero-point correction 0.173972 Eh
Thermal correction to Energy 0.187613 Eh
Thermal correction to Enthalpy 0.188557 Eh
Thermal correction to Gibbs Free Energy 0.131855 Eh
Sum of electronic and zero-point Energies -778.162080 Eh
Sum of electronic and thermal Energies -778.148439 Eh
Sum of electronic and thermal Enthalpies -778.147495 Eh
Sum of electronic and thermal Free Energies -778.204197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8752 3.7022 -0.0004 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9236 -79.8385 -88.4671 -8.8024 0.0127 0.0163

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