GENERAL INFO

Title: 000224173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131167
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: -798.843589424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3973 1.4137 7.9484 9.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5207 -101.0530 -94.1835 -2.2644 1.9553 -2.2250

JOB |

Energies

Energy Value Units
SCF Done: -798.843618074 Eh
Zero-point correction 0.231023 Eh
Thermal correction to Energy 0.249712 Eh
Thermal correction to Enthalpy 0.250656 Eh
Thermal correction to Gibbs Free Energy 0.180874 Eh
Sum of electronic and zero-point Energies -798.612595 Eh
Sum of electronic and thermal Energies -798.593906 Eh
Sum of electronic and thermal Enthalpies -798.592962 Eh
Sum of electronic and thermal Free Energies -798.662744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4981 1.3961 -7.8820 9.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2115 -98.5868 -100.0192 3.4126 -3.1755 -3.3557

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