GENERAL INFO

Title: 000089529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58003
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: -627.930405411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7716 0.0007 -0.8415 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5180 -88.8203 -67.7816 -0.0010 -7.4721 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -627.930418408 Eh
Zero-point correction 0.166169 Eh
Thermal correction to Energy 0.175976 Eh
Thermal correction to Enthalpy 0.176920 Eh
Thermal correction to Gibbs Free Energy 0.130750 Eh
Sum of electronic and zero-point Energies -627.764249 Eh
Sum of electronic and thermal Energies -627.754443 Eh
Sum of electronic and thermal Enthalpies -627.753499 Eh
Sum of electronic and thermal Free Energies -627.799668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7508 -0.0005 0.9299 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8266 -88.8204 -68.1853 -0.0017 7.7471 -0.0010

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