GENERAL INFO

Title: 000139161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 6
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: -1025.12351316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9236 0.1698 -0.0876 5.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9524 -143.8496 -113.2080 -2.7816 -0.1534 -3.2682

JOB |

Energies

Energy Value Units
SCF Done: -1025.12344072 Eh
Zero-point correction 0.253265 Eh
Thermal correction to Energy 0.272546 Eh
Thermal correction to Enthalpy 0.273490 Eh
Thermal correction to Gibbs Free Energy 0.202314 Eh
Sum of electronic and zero-point Energies -1024.870176 Eh
Sum of electronic and thermal Energies -1024.850894 Eh
Sum of electronic and thermal Enthalpies -1024.849950 Eh
Sum of electronic and thermal Free Energies -1024.921127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9235 -0.1948 -0.0170 5.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9351 -144.1595 -112.8722 2.8945 -0.1850 0.0044

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