GENERAL INFO

Title: 000005155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2884
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: -797.674520918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0642 4.4475 4.0898 7.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7465 -92.2545 -93.8914 11.5268 7.6955 -2.9190

JOB |

Energies

Energy Value Units
SCF Done: -797.674519867 Eh
Zero-point correction 0.214090 Eh
Thermal correction to Energy 0.229411 Eh
Thermal correction to Enthalpy 0.230356 Eh
Thermal correction to Gibbs Free Energy 0.170199 Eh
Sum of electronic and zero-point Energies -797.460430 Eh
Sum of electronic and thermal Energies -797.445108 Eh
Sum of electronic and thermal Enthalpies -797.444164 Eh
Sum of electronic and thermal Free Energies -797.504321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9625 -4.5089 4.1222 7.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7915 -92.5098 -93.4689 10.8891 -7.2833 2.8037

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