GENERAL INFO

Title: 000133445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 9
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: -1384.45884302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4668 0.9129 -1.9146 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0488 -149.7894 -153.8425 -11.0861 2.6180 1.4859

JOB |

Energies

Energy Value Units
SCF Done: -1384.45881010 Eh
Zero-point correction 0.333877 Eh
Thermal correction to Energy 0.362644 Eh
Thermal correction to Enthalpy 0.363588 Eh
Thermal correction to Gibbs Free Energy 0.270090 Eh
Sum of electronic and zero-point Energies -1384.124933 Eh
Sum of electronic and thermal Energies -1384.096166 Eh
Sum of electronic and thermal Enthalpies -1384.095222 Eh
Sum of electronic and thermal Free Energies -1384.188720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 -0.7999 1.9411 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2048 -149.8273 -153.6369 10.9797 -3.4944 0.7206

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