GENERAL INFO

Title: 000230004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O5
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: -836.021119876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3900 4.1974 -0.7083 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7870 -102.7121 -93.8205 2.0123 2.5777 -0.6651

JOB |

Energies

Energy Value Units
SCF Done: -836.021117947 Eh
Zero-point correction 0.234277 Eh
Thermal correction to Energy 0.251690 Eh
Thermal correction to Enthalpy 0.252634 Eh
Thermal correction to Gibbs Free Energy 0.185067 Eh
Sum of electronic and zero-point Energies -835.786841 Eh
Sum of electronic and thermal Energies -835.769428 Eh
Sum of electronic and thermal Enthalpies -835.768484 Eh
Sum of electronic and thermal Free Energies -835.836051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4198 4.0608 -1.1954 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4261 -103.0325 -93.6716 2.9945 2.6284 0.3898

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