GENERAL INFO

Title: 000248324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N5O3
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: -889.609284383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2747 4.3078 3.1187 6.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9911 -109.5109 -124.5224 10.7110 7.6298 -9.2057

JOB |

Energies

Energy Value Units
SCF Done: -889.609224596 Eh
Zero-point correction 0.279491 Eh
Thermal correction to Energy 0.299696 Eh
Thermal correction to Enthalpy 0.300640 Eh
Thermal correction to Gibbs Free Energy 0.228382 Eh
Sum of electronic and zero-point Energies -889.329734 Eh
Sum of electronic and thermal Energies -889.309529 Eh
Sum of electronic and thermal Enthalpies -889.308585 Eh
Sum of electronic and thermal Free Energies -889.380842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6944 -2.1301 5.2171 6.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2837 -107.2761 -120.6105 1.2870 -21.8875 3.6704

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