GENERAL INFO

Title: 000266777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.221711638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3818 -2.6789 0.4493 6.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5038 -81.3061 -79.2851 -4.3098 13.8905 -2.8635

JOB |

Energies

Energy Value Units
SCF Done: -704.221708253 Eh
Zero-point correction 0.190291 Eh
Thermal correction to Energy 0.204208 Eh
Thermal correction to Enthalpy 0.205152 Eh
Thermal correction to Gibbs Free Energy 0.148069 Eh
Sum of electronic and zero-point Energies -704.031417 Eh
Sum of electronic and thermal Energies -704.017501 Eh
Sum of electronic and thermal Enthalpies -704.016556 Eh
Sum of electronic and thermal Free Energies -704.073639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2673 -1.7462 2.4054 6.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7737 -76.3101 -83.4473 13.2517 3.5539 1.4883

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