GENERAL INFO

Title: 000283390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N5O
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: -623.860599527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2518 -4.2896 1.6867 5.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1041 -84.0459 -79.6952 8.6638 -2.3547 1.2404

JOB |

Energies

Energy Value Units
SCF Done: -623.860554708 Eh
Zero-point correction 0.234610 Eh
Thermal correction to Energy 0.247966 Eh
Thermal correction to Enthalpy 0.248910 Eh
Thermal correction to Gibbs Free Energy 0.194581 Eh
Sum of electronic and zero-point Energies -623.625945 Eh
Sum of electronic and thermal Energies -623.612589 Eh
Sum of electronic and thermal Enthalpies -623.611645 Eh
Sum of electronic and thermal Free Energies -623.665974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 -4.5889 0.0346 5.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8810 -84.3402 -79.5288 -8.6729 0.0590 1.6368

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