GENERAL INFO

Title: 000048847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3
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: -628.040243986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1606 -1.7418 0.0103 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1946 -72.8964 -77.7159 -16.2749 0.0263 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -628.040234591 Eh
Zero-point correction 0.165801 Eh
Thermal correction to Energy 0.177141 Eh
Thermal correction to Enthalpy 0.178085 Eh
Thermal correction to Gibbs Free Energy 0.127554 Eh
Sum of electronic and zero-point Energies -627.874434 Eh
Sum of electronic and thermal Energies -627.863093 Eh
Sum of electronic and thermal Enthalpies -627.862149 Eh
Sum of electronic and thermal Free Energies -627.912681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 -1.7451 0.0111 1.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4224 -73.7889 -77.7157 -16.1321 0.0352 -0.0034

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