GENERAL INFO

Title: 000291124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O6
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: -1005.58101584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 3.1812 -0.3224 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6813 -121.0880 -121.0076 2.8820 -6.1991 -3.9358

JOB |

Energies

Energy Value Units
SCF Done: -1005.58101908 Eh
Zero-point correction 0.281492 Eh
Thermal correction to Energy 0.301466 Eh
Thermal correction to Enthalpy 0.302410 Eh
Thermal correction to Gibbs Free Energy 0.231143 Eh
Sum of electronic and zero-point Energies -1005.299527 Eh
Sum of electronic and thermal Energies -1005.279553 Eh
Sum of electronic and thermal Enthalpies -1005.278609 Eh
Sum of electronic and thermal Free Energies -1005.349876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8721 -3.1919 0.2032 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6292 -120.7476 -121.3832 -3.0953 5.9545 -3.9128

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