GENERAL INFO

Title: 000255480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5
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: -893.535388556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6642 1.9419 -0.9971 4.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0998 -112.2426 -104.4456 -27.5416 -21.8240 -2.6512

JOB |

Energies

Energy Value Units
SCF Done: -893.535368659 Eh
Zero-point correction 0.212337 Eh
Thermal correction to Energy 0.228771 Eh
Thermal correction to Enthalpy 0.229715 Eh
Thermal correction to Gibbs Free Energy 0.166455 Eh
Sum of electronic and zero-point Energies -893.323032 Eh
Sum of electronic and thermal Energies -893.306598 Eh
Sum of electronic and thermal Enthalpies -893.305654 Eh
Sum of electronic and thermal Free Energies -893.368914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5232 1.3713 1.9733 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5972 -106.8219 -103.6528 35.7077 -2.7524 -1.3720

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