GENERAL INFO

Title: 000218078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O5
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: -910.709545541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3870 -3.8499 -0.6023 8.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8230 -120.7228 -108.3919 -10.0253 7.3971 8.1720

JOB |

Energies

Energy Value Units
SCF Done: -910.709633475 Eh
Zero-point correction 0.224371 Eh
Thermal correction to Energy 0.240406 Eh
Thermal correction to Enthalpy 0.241351 Eh
Thermal correction to Gibbs Free Energy 0.179681 Eh
Sum of electronic and zero-point Energies -910.485262 Eh
Sum of electronic and thermal Energies -910.469227 Eh
Sum of electronic and thermal Enthalpies -910.468283 Eh
Sum of electronic and thermal Free Energies -910.529953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6884 -3.1889 -0.6833 8.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1484 -125.1127 -103.5452 -11.7361 1.5503 -0.7264

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