GENERAL INFO

Title: 000088958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -626.832004460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 1.4782 0.0000 1.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8533 -62.6380 -78.5962 16.1182 -0.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -626.831998900 Eh
Zero-point correction 0.144746 Eh
Thermal correction to Energy 0.155262 Eh
Thermal correction to Enthalpy 0.156206 Eh
Thermal correction to Gibbs Free Energy 0.108566 Eh
Sum of electronic and zero-point Energies -626.687253 Eh
Sum of electronic and thermal Energies -626.676737 Eh
Sum of electronic and thermal Enthalpies -626.675793 Eh
Sum of electronic and thermal Free Energies -626.723433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4340 1.4893 0.0000 1.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0102 -63.4416 -78.5964 -16.3515 -0.0034 0.0000

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