GENERAL INFO

Title: 000261974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168788
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: -798.831617379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -0.1839 2.6157 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2642 -97.9156 -94.5851 -9.7244 -0.8502 -0.2887

JOB |

Energies

Energy Value Units
SCF Done: -798.831584014 Eh
Zero-point correction 0.234890 Eh
Thermal correction to Energy 0.252569 Eh
Thermal correction to Enthalpy 0.253513 Eh
Thermal correction to Gibbs Free Energy 0.188955 Eh
Sum of electronic and zero-point Energies -798.596694 Eh
Sum of electronic and thermal Energies -798.579015 Eh
Sum of electronic and thermal Enthalpies -798.578071 Eh
Sum of electronic and thermal Free Energies -798.642629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 0.0042 2.6225 2.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3620 -96.8434 -94.5207 -11.0544 -0.0409 0.0607

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