GENERAL INFO

Title: 000259599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5O4
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: -1157.44670778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1207 -2.4215 -1.8007 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6806 -127.5369 -137.9855 16.8017 -10.5692 14.2492

JOB |

Energies

Energy Value Units
SCF Done: -1157.44671231 Eh
Zero-point correction 0.359134 Eh
Thermal correction to Energy 0.384462 Eh
Thermal correction to Enthalpy 0.385406 Eh
Thermal correction to Gibbs Free Energy 0.296199 Eh
Sum of electronic and zero-point Energies -1157.087578 Eh
Sum of electronic and thermal Energies -1157.062250 Eh
Sum of electronic and thermal Enthalpies -1157.061306 Eh
Sum of electronic and thermal Free Energies -1157.150513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4220 -2.1744 -1.3431 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0073 -127.3599 -140.3016 14.8084 -11.7970 13.4762

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