GENERAL INFO

Title: 000184711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112393
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: -628.028074816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2965 5.4533 1.4403 5.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8599 -80.6733 -77.5413 -8.2234 -5.7259 -1.6359

JOB |

Energies

Energy Value Units
SCF Done: -628.028079090 Eh
Zero-point correction 0.166224 Eh
Thermal correction to Energy 0.178562 Eh
Thermal correction to Enthalpy 0.179507 Eh
Thermal correction to Gibbs Free Energy 0.126585 Eh
Sum of electronic and zero-point Energies -627.861855 Eh
Sum of electronic and thermal Energies -627.849517 Eh
Sum of electronic and thermal Enthalpies -627.848573 Eh
Sum of electronic and thermal Free Energies -627.901494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 5.5027 1.2262 5.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6548 -80.8203 -77.2352 -8.4293 -5.3309 -1.0480

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