GENERAL INFO

Title: 000280454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.809268695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4456 -1.6490 0.0117 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9023 -70.1330 -75.0778 -9.8318 0.8315 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -626.809269670 Eh
Zero-point correction 0.142419 Eh
Thermal correction to Energy 0.153747 Eh
Thermal correction to Enthalpy 0.154691 Eh
Thermal correction to Gibbs Free Energy 0.103833 Eh
Sum of electronic and zero-point Energies -626.666851 Eh
Sum of electronic and thermal Energies -626.655523 Eh
Sum of electronic and thermal Enthalpies -626.654578 Eh
Sum of electronic and thermal Free Energies -626.705437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4665 -1.6177 -0.0003 2.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0819 -70.4681 -75.0545 -9.8436 0.0226 -0.0124

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