GENERAL INFO

Title: 000284074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.607014767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9777 -0.0006 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2828 -98.5536 -87.3095 0.0013 -1.8973 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -797.607019294 Eh
Zero-point correction 0.212294 Eh
Thermal correction to Energy 0.228471 Eh
Thermal correction to Enthalpy 0.229416 Eh
Thermal correction to Gibbs Free Energy 0.164785 Eh
Sum of electronic and zero-point Energies -797.394725 Eh
Sum of electronic and thermal Energies -797.378548 Eh
Sum of electronic and thermal Enthalpies -797.377604 Eh
Sum of electronic and thermal Free Energies -797.442234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9778 0.0010 2.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2100 -98.6802 -87.3823 0.0005 -2.6205 0.0008

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