GENERAL INFO

Title: 000128325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 5
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: -986.986228775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1043 3.3152 3.4982 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6027 -111.1890 -127.9168 3.2353 -2.3956 -2.2155

JOB |

Energies

Energy Value Units
SCF Done: -986.986237450 Eh
Zero-point correction 0.234951 Eh
Thermal correction to Energy 0.253345 Eh
Thermal correction to Enthalpy 0.254289 Eh
Thermal correction to Gibbs Free Energy 0.183300 Eh
Sum of electronic and zero-point Energies -986.751287 Eh
Sum of electronic and thermal Energies -986.732893 Eh
Sum of electronic and thermal Enthalpies -986.731949 Eh
Sum of electronic and thermal Free Energies -986.802937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 -4.7313 -0.7833 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6866 -119.1093 -119.7172 -0.1427 3.7691 -8.5413

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