GENERAL INFO

Title: 000285278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O2
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: -627.660550526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5544 3.1484 -1.4375 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3136 -80.7271 -77.5441 6.7357 3.6611 0.2377

JOB |

Energies

Energy Value Units
SCF Done: -627.660552785 Eh
Zero-point correction 0.229997 Eh
Thermal correction to Energy 0.244976 Eh
Thermal correction to Enthalpy 0.245920 Eh
Thermal correction to Gibbs Free Energy 0.185082 Eh
Sum of electronic and zero-point Energies -627.430556 Eh
Sum of electronic and thermal Energies -627.415577 Eh
Sum of electronic and thermal Enthalpies -627.414633 Eh
Sum of electronic and thermal Free Energies -627.475471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5605 -2.9929 1.7361 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4193 -80.7658 -77.8818 -6.8607 -3.2063 0.8583

Report data Creative Commons License
This HTML file Creative Commons License