GENERAL INFO

Title: 000254987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O4
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: -855.395780548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1655 -0.8536 -0.1563 6.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5240 -110.3642 -96.7221 -6.2846 -2.1918 -0.0859

JOB |

Energies

Energy Value Units
SCF Done: -855.395702866 Eh
Zero-point correction 0.276780 Eh
Thermal correction to Energy 0.295178 Eh
Thermal correction to Enthalpy 0.296123 Eh
Thermal correction to Gibbs Free Energy 0.226890 Eh
Sum of electronic and zero-point Energies -855.118923 Eh
Sum of electronic and thermal Energies -855.100524 Eh
Sum of electronic and thermal Enthalpies -855.099580 Eh
Sum of electronic and thermal Free Energies -855.168813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2019 -0.3977 0.3823 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3526 -109.4111 -96.8963 6.3033 -2.4517 -0.0956

Report data Creative Commons License
This HTML file Creative Commons License