GENERAL INFO

Title: 000102212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -949.156045585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5201 -0.4440 -2.6101 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5127 -89.3464 -106.8152 3.8281 11.5175 3.2660

JOB |

Energies

Energy Value Units
SCF Done: -949.156035250 Eh
Zero-point correction 0.246195 Eh
Thermal correction to Energy 0.263441 Eh
Thermal correction to Enthalpy 0.264385 Eh
Thermal correction to Gibbs Free Energy 0.200414 Eh
Sum of electronic and zero-point Energies -948.909840 Eh
Sum of electronic and thermal Energies -948.892595 Eh
Sum of electronic and thermal Enthalpies -948.891650 Eh
Sum of electronic and thermal Free Energies -948.955621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1634 0.5563 -2.8928 3.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8204 -91.1004 -104.9094 -6.7522 -6.2966 -6.2335

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