GENERAL INFO

Title: 000265298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O4
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: -1096.12146892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4100 0.9716 0.4340 1.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2136 -127.4328 -138.7168 -9.0866 14.1436 -11.1487

JOB |

Energies

Energy Value Units
SCF Done: -1096.12151212 Eh
Zero-point correction 0.315870 Eh
Thermal correction to Energy 0.337281 Eh
Thermal correction to Enthalpy 0.338225 Eh
Thermal correction to Gibbs Free Energy 0.264340 Eh
Sum of electronic and zero-point Energies -1095.805642 Eh
Sum of electronic and thermal Energies -1095.784232 Eh
Sum of electronic and thermal Enthalpies -1095.783287 Eh
Sum of electronic and thermal Free Energies -1095.857173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4217 0.6367 -0.8325 1.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6523 -120.9407 -145.7726 14.6987 8.5550 1.6058

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