GENERAL INFO

Title: 000047698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.648801886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4758 -3.6617 -0.9785 7.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2720 -89.2672 -97.7821 5.9968 -9.6808 -1.6140

JOB |

Energies

Energy Value Units
SCF Done: -797.648823827 Eh
Zero-point correction 0.213994 Eh
Thermal correction to Energy 0.229588 Eh
Thermal correction to Enthalpy 0.230533 Eh
Thermal correction to Gibbs Free Energy 0.169853 Eh
Sum of electronic and zero-point Energies -797.434830 Eh
Sum of electronic and thermal Energies -797.419235 Eh
Sum of electronic and thermal Enthalpies -797.418291 Eh
Sum of electronic and thermal Free Energies -797.478971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3914 3.8918 -0.5530 7.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3890 -89.5050 -98.1086 4.5770 10.1650 1.5077

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