GENERAL INFO

Title: 000272170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5
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: -816.279892713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0003 -0.2809 0.7937 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6171 -98.3687 -91.7113 -8.3570 2.3891 -2.1498

JOB |

Energies

Energy Value Units
SCF Done: -816.279900302 Eh
Zero-point correction 0.178222 Eh
Thermal correction to Energy 0.193021 Eh
Thermal correction to Enthalpy 0.193965 Eh
Thermal correction to Gibbs Free Energy 0.133039 Eh
Sum of electronic and zero-point Energies -816.101678 Eh
Sum of electronic and thermal Energies -816.086879 Eh
Sum of electronic and thermal Enthalpies -816.085935 Eh
Sum of electronic and thermal Free Energies -816.146861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9891 -0.2755 0.8501 4.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5083 -98.4119 -91.5274 -8.1942 2.3259 -2.1578

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