GENERAL INFO

Title: 000289466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4
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: -798.849071915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4183 -2.0352 -1.1545 2.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0165 -81.3985 -96.6428 14.5955 -5.2352 -1.3633

JOB |

Energies

Energy Value Units
SCF Done: -798.849065221 Eh
Zero-point correction 0.235232 Eh
Thermal correction to Energy 0.251843 Eh
Thermal correction to Enthalpy 0.252787 Eh
Thermal correction to Gibbs Free Energy 0.191305 Eh
Sum of electronic and zero-point Energies -798.613833 Eh
Sum of electronic and thermal Energies -798.597222 Eh
Sum of electronic and thermal Enthalpies -798.596278 Eh
Sum of electronic and thermal Free Energies -798.657760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3131 -2.0538 1.2428 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6999 -81.3160 -97.6512 -14.5746 -3.6908 0.7491

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