GENERAL INFO

Title: 000256593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162547
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: -628.033927458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9690 2.8563 -0.1463 3.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9437 -78.2578 -77.0850 6.1039 0.9529 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -628.033947199 Eh
Zero-point correction 0.166758 Eh
Thermal correction to Energy 0.178340 Eh
Thermal correction to Enthalpy 0.179285 Eh
Thermal correction to Gibbs Free Energy 0.127204 Eh
Sum of electronic and zero-point Energies -627.867189 Eh
Sum of electronic and thermal Energies -627.855607 Eh
Sum of electronic and thermal Enthalpies -627.854663 Eh
Sum of electronic and thermal Free Energies -627.906743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1634 -2.6983 0.3086 3.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5433 -79.1088 -77.4665 3.9927 -0.4812 1.1419

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