GENERAL INFO

Title: 000008354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8779
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: -626.823555205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8511 0.0024 0.8991 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3431 -84.3817 -77.1119 0.0147 -4.2881 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -626.823553874 Eh
Zero-point correction 0.144151 Eh
Thermal correction to Energy 0.154342 Eh
Thermal correction to Enthalpy 0.155286 Eh
Thermal correction to Gibbs Free Energy 0.107990 Eh
Sum of electronic and zero-point Energies -626.679403 Eh
Sum of electronic and thermal Energies -626.669212 Eh
Sum of electronic and thermal Enthalpies -626.668267 Eh
Sum of electronic and thermal Free Energies -626.715564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8437 -0.0020 -0.9141 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7744 -84.3818 -77.2124 0.0070 3.9626 -0.0028

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