GENERAL INFO

Title: 000005898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3986
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: -627.951912151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5223 -0.1140 -2.0133 11.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4564 -68.5792 -75.9251 1.6329 -2.0334 3.8077

JOB |

Energies

Energy Value Units
SCF Done: -627.951923104 Eh
Zero-point correction 0.164802 Eh
Thermal correction to Energy 0.176873 Eh
Thermal correction to Enthalpy 0.177817 Eh
Thermal correction to Gibbs Free Energy 0.126274 Eh
Sum of electronic and zero-point Energies -627.787121 Eh
Sum of electronic and thermal Energies -627.775050 Eh
Sum of electronic and thermal Enthalpies -627.774106 Eh
Sum of electronic and thermal Free Energies -627.825649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5745 0.4164 -1.6419 11.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3913 -68.9811 -75.6042 1.0265 -2.0097 4.2112

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