GENERAL INFO

Title: 000065068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 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: -1135.71284842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2503 -5.6330 1.1738 7.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6128 -127.1996 -131.3820 6.2781 -7.1363 -2.2253

JOB |

Energies

Energy Value Units
SCF Done: -1135.71284331 Eh
Zero-point correction 0.289142 Eh
Thermal correction to Energy 0.310446 Eh
Thermal correction to Enthalpy 0.311390 Eh
Thermal correction to Gibbs Free Energy 0.237184 Eh
Sum of electronic and zero-point Energies -1135.423701 Eh
Sum of electronic and thermal Energies -1135.402397 Eh
Sum of electronic and thermal Enthalpies -1135.401453 Eh
Sum of electronic and thermal Free Energies -1135.475660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6687 5.4202 0.0592 7.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2793 -125.4618 -131.8540 5.3773 4.9809 2.1351

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