GENERAL INFO

Title: 000215495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N6O5
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: -1247.36783378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1550 1.2324 -2.6138 3.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7085 -143.9549 -145.0377 -3.3680 8.1795 5.5336

JOB |

Energies

Energy Value Units
SCF Done: -1247.36775544 Eh
Zero-point correction 0.333517 Eh
Thermal correction to Energy 0.355790 Eh
Thermal correction to Enthalpy 0.356734 Eh
Thermal correction to Gibbs Free Energy 0.279856 Eh
Sum of electronic and zero-point Energies -1247.034238 Eh
Sum of electronic and thermal Energies -1247.011966 Eh
Sum of electronic and thermal Enthalpies -1247.011021 Eh
Sum of electronic and thermal Free Energies -1247.087899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3730 -0.6229 -2.7216 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3959 -140.9259 -146.0494 -1.4319 -9.0773 -6.0541

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