GENERAL INFO

Title: 000261411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.885577346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1129 0.2572 -0.0576 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5886 -63.7339 -78.0599 -9.7607 0.2372 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -627.885576577 Eh
Zero-point correction 0.164454 Eh
Thermal correction to Energy 0.176427 Eh
Thermal correction to Enthalpy 0.177371 Eh
Thermal correction to Gibbs Free Energy 0.125187 Eh
Sum of electronic and zero-point Energies -627.721123 Eh
Sum of electronic and thermal Energies -627.709150 Eh
Sum of electronic and thermal Enthalpies -627.708206 Eh
Sum of electronic and thermal Free Energies -627.760389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0968 0.5163 0.0010 6.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2357 -64.5580 -78.0578 10.9236 -0.0052 -0.0030

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