GENERAL INFO

Title: 000299863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O4
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: -1042.06364138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9993 -0.0118 -0.0055 7.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7971 -90.4069 -131.5561 0.0298 0.0375 8.7744

JOB |

Energies

Energy Value Units
SCF Done: -1042.06364935 Eh
Zero-point correction 0.320423 Eh
Thermal correction to Energy 0.343709 Eh
Thermal correction to Enthalpy 0.344654 Eh
Thermal correction to Gibbs Free Energy 0.264146 Eh
Sum of electronic and zero-point Energies -1041.743226 Eh
Sum of electronic and thermal Energies -1041.719940 Eh
Sum of electronic and thermal Enthalpies -1041.718996 Eh
Sum of electronic and thermal Free Energies -1041.799504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9992 -0.0030 -0.0024 7.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2906 -90.2104 -131.7522 -0.0062 0.0320 8.2997

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