GENERAL INFO

Title: 000135634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68794
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: -627.873991685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4212 2.2196 -0.2077 5.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3026 -75.8564 -71.8966 -8.2586 -1.9041 -2.4853

JOB |

Energies

Energy Value Units
SCF Done: -627.873958785 Eh
Zero-point correction 0.164098 Eh
Thermal correction to Energy 0.175696 Eh
Thermal correction to Enthalpy 0.176640 Eh
Thermal correction to Gibbs Free Energy 0.125367 Eh
Sum of electronic and zero-point Energies -627.709860 Eh
Sum of electronic and thermal Energies -627.698263 Eh
Sum of electronic and thermal Enthalpies -627.697318 Eh
Sum of electronic and thermal Free Energies -627.748592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3750 1.7966 1.4976 5.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1666 -72.0581 -75.0108 -5.6111 -5.9712 -2.1710

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