GENERAL INFO

Title: 000127503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 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: -1099.99036066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8273 -7.6231 -2.9037 8.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6700 -121.0790 -129.8052 17.1932 4.1666 -7.9271

JOB |

Energies

Energy Value Units
SCF Done: -1099.99035408 Eh
Zero-point correction 0.311111 Eh
Thermal correction to Energy 0.333860 Eh
Thermal correction to Enthalpy 0.334805 Eh
Thermal correction to Gibbs Free Energy 0.257177 Eh
Sum of electronic and zero-point Energies -1099.679243 Eh
Sum of electronic and thermal Energies -1099.656494 Eh
Sum of electronic and thermal Enthalpies -1099.655550 Eh
Sum of electronic and thermal Free Energies -1099.733177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2694 6.1663 5.2540 8.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2781 -116.6560 -130.4676 -14.4027 -9.9471 -1.0226

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