GENERAL INFO

Title: 000247979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
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: -912.004019505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3537 1.7528 -0.2894 7.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1408 -115.3738 -101.1569 -4.4971 4.1984 -1.8248

JOB |

Energies

Energy Value Units
SCF Done: -912.004030443 Eh
Zero-point correction 0.245465 Eh
Thermal correction to Energy 0.263635 Eh
Thermal correction to Enthalpy 0.264579 Eh
Thermal correction to Gibbs Free Energy 0.197431 Eh
Sum of electronic and zero-point Energies -911.758565 Eh
Sum of electronic and thermal Energies -911.740396 Eh
Sum of electronic and thermal Enthalpies -911.739451 Eh
Sum of electronic and thermal Free Energies -911.806599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2737 1.7770 -1.0786 7.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4429 -115.5384 -100.1466 -3.4046 3.8919 0.0101

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