GENERAL INFO

Title: 000078115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6 O 6
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: -1367.69937829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0198 -0.0115 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2912 -159.7130 -127.1455 0.1318 0.1148 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -1367.69939071 Eh
Zero-point correction 0.470797 Eh
Thermal correction to Energy 0.502864 Eh
Thermal correction to Enthalpy 0.503809 Eh
Thermal correction to Gibbs Free Energy 0.404099 Eh
Sum of electronic and zero-point Energies -1367.228594 Eh
Sum of electronic and thermal Energies -1367.196526 Eh
Sum of electronic and thermal Enthalpies -1367.195582 Eh
Sum of electronic and thermal Free Energies -1367.295292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0197 0.0114 0.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2689 -159.7372 -127.1459 -0.0837 -0.1455 0.0654

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