GENERAL INFO

Title: 000085739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54216
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: -1135.71284810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2510 -5.6356 1.1649 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5654 -127.1940 -131.4134 6.3013 -7.1565 -2.2316

JOB |

Energies

Energy Value Units
SCF Done: -1135.71284464 Eh
Zero-point correction 0.289143 Eh
Thermal correction to Energy 0.310447 Eh
Thermal correction to Enthalpy 0.311391 Eh
Thermal correction to Gibbs Free Energy 0.237176 Eh
Sum of electronic and zero-point Energies -1135.423702 Eh
Sum of electronic and thermal Energies -1135.402398 Eh
Sum of electronic and thermal Enthalpies -1135.401454 Eh
Sum of electronic and thermal Free Energies -1135.475668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6723 5.4184 0.0681 7.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2467 -125.4569 -131.8735 5.3692 5.0223 2.1514

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