GENERAL INFO

Title: 000240799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO4
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: -741.209700529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0823 -3.0583 -0.0031 3.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8130 -82.7539 -90.4415 3.8743 0.0113 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -741.209704344 Eh
Zero-point correction 0.174914 Eh
Thermal correction to Energy 0.188733 Eh
Thermal correction to Enthalpy 0.189677 Eh
Thermal correction to Gibbs Free Energy 0.132960 Eh
Sum of electronic and zero-point Energies -741.034790 Eh
Sum of electronic and thermal Energies -741.020972 Eh
Sum of electronic and thermal Enthalpies -741.020027 Eh
Sum of electronic and thermal Free Energies -741.076745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0956 -3.0579 0.0048 3.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7630 -82.9336 -90.4416 -4.1309 0.0129 -0.0093

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