GENERAL INFO

Title: 000256310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162961
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: -797.724561763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2038 1.1881 -4.2997 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5275 -96.1955 -89.4064 -2.9536 10.9941 -1.3680

JOB |

Energies

Energy Value Units
SCF Done: -797.724562018 Eh
Zero-point correction 0.214254 Eh
Thermal correction to Energy 0.230106 Eh
Thermal correction to Enthalpy 0.231050 Eh
Thermal correction to Gibbs Free Energy 0.169197 Eh
Sum of electronic and zero-point Energies -797.510308 Eh
Sum of electronic and thermal Energies -797.494456 Eh
Sum of electronic and thermal Enthalpies -797.493512 Eh
Sum of electronic and thermal Free Energies -797.555365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 4.4467 -0.0108 4.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6466 -91.5095 -96.4156 9.4521 -0.1751 0.0622

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