GENERAL INFO

Title: 000216014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N5O2
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: -815.543545483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0363 2.1512 1.9163 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2819 -107.7040 -103.0124 -1.0143 -3.0491 6.6385

JOB |

Energies

Energy Value Units
SCF Done: -815.543479098 Eh
Zero-point correction 0.297163 Eh
Thermal correction to Energy 0.316490 Eh
Thermal correction to Enthalpy 0.317434 Eh
Thermal correction to Gibbs Free Energy 0.248436 Eh
Sum of electronic and zero-point Energies -815.246316 Eh
Sum of electronic and thermal Energies -815.226989 Eh
Sum of electronic and thermal Enthalpies -815.226045 Eh
Sum of electronic and thermal Free Energies -815.295043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8721 -2.6385 1.7214 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0017 -106.5235 -104.1170 -3.2043 2.1044 -6.9245

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