GENERAL INFO

Title: 000052874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 5
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: -893.572385114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6525 4.6698 1.3579 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2866 -107.1374 -105.8503 14.3089 -2.4551 2.6198

JOB |

Energies

Energy Value Units
SCF Done: -893.572381941 Eh
Zero-point correction 0.210917 Eh
Thermal correction to Energy 0.228070 Eh
Thermal correction to Enthalpy 0.229014 Eh
Thermal correction to Gibbs Free Energy 0.161500 Eh
Sum of electronic and zero-point Energies -893.361465 Eh
Sum of electronic and thermal Energies -893.344312 Eh
Sum of electronic and thermal Enthalpies -893.343368 Eh
Sum of electronic and thermal Free Energies -893.410882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6428 4.7006 -1.2679 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9169 -106.7620 -105.7256 -14.8403 -2.8125 -3.1594

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