GENERAL INFO

Title: 000243959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O2
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: -775.205512739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8509 5.6546 -0.2802 13.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8431 -101.8975 -93.2687 1.2026 -0.5734 -2.5741

JOB |

Energies

Energy Value Units
SCF Done: -775.205483954 Eh
Zero-point correction 0.248859 Eh
Thermal correction to Energy 0.265737 Eh
Thermal correction to Enthalpy 0.266681 Eh
Thermal correction to Gibbs Free Energy 0.203256 Eh
Sum of electronic and zero-point Energies -774.956625 Eh
Sum of electronic and thermal Energies -774.939747 Eh
Sum of electronic and thermal Enthalpies -774.938803 Eh
Sum of electronic and thermal Free Energies -775.002228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3366 4.0691 1.9347 13.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9027 -99.0005 -95.8233 -0.0948 2.0505 -4.6758

Report data Creative Commons License
This HTML file Creative Commons License