GENERAL INFO

Title: 000240312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O4
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: -1079.97852231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4200 2.4570 -0.3200 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2407 -132.2044 -126.2318 9.2921 -3.1085 0.3766

JOB |

Energies

Energy Value Units
SCF Done: -1079.97849346 Eh
Zero-point correction 0.328265 Eh
Thermal correction to Energy 0.348253 Eh
Thermal correction to Enthalpy 0.349197 Eh
Thermal correction to Gibbs Free Energy 0.279036 Eh
Sum of electronic and zero-point Energies -1079.650228 Eh
Sum of electronic and thermal Energies -1079.630240 Eh
Sum of electronic and thermal Enthalpies -1079.629296 Eh
Sum of electronic and thermal Free Energies -1079.699458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4205 -2.3260 0.8513 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9512 -131.7754 -127.0577 -8.4483 5.7273 1.6233

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