GENERAL INFO

Title: 000277557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO6
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: -968.702813205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 -1.4565 -2.0987 3.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6536 -111.2773 -110.1082 -16.7153 -14.9305 5.0000

JOB |

Energies

Energy Value Units
SCF Done: -968.702762708 Eh
Zero-point correction 0.214424 Eh
Thermal correction to Energy 0.233322 Eh
Thermal correction to Enthalpy 0.234266 Eh
Thermal correction to Gibbs Free Energy 0.164345 Eh
Sum of electronic and zero-point Energies -968.488339 Eh
Sum of electronic and thermal Energies -968.469441 Eh
Sum of electronic and thermal Enthalpies -968.468497 Eh
Sum of electronic and thermal Free Energies -968.538418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9356 -2.2604 -1.0947 3.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8536 -100.1074 -115.5257 -22.4009 1.9293 -4.3670

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