GENERAL INFO

Title: 000296597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O3
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: -911.630869345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4587 -1.3948 -5.0974 5.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5177 -107.3882 -127.8132 5.0987 27.1798 -3.2766

JOB |

Energies

Energy Value Units
SCF Done: -911.630890857 Eh
Zero-point correction 0.297540 Eh
Thermal correction to Energy 0.317029 Eh
Thermal correction to Enthalpy 0.317974 Eh
Thermal correction to Gibbs Free Energy 0.247098 Eh
Sum of electronic and zero-point Energies -911.333351 Eh
Sum of electronic and thermal Energies -911.313862 Eh
Sum of electronic and thermal Enthalpies -911.312917 Eh
Sum of electronic and thermal Free Energies -911.383793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -5.1269 -1.1478 5.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7936 -125.6387 -107.3615 -30.8121 -5.6608 -2.3123

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