GENERAL INFO

Title: 000256980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.578872978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3287 -1.1558 -0.7059 6.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6048 -88.2011 -78.6799 -2.6304 -0.4000 -4.8838

JOB |

Energies

Energy Value Units
SCF Done: -626.578878008 Eh
Zero-point correction 0.210868 Eh
Thermal correction to Energy 0.224579 Eh
Thermal correction to Enthalpy 0.225523 Eh
Thermal correction to Gibbs Free Energy 0.171207 Eh
Sum of electronic and zero-point Energies -626.368010 Eh
Sum of electronic and thermal Energies -626.354299 Eh
Sum of electronic and thermal Enthalpies -626.353355 Eh
Sum of electronic and thermal Free Energies -626.407671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3331 1.3196 0.1856 6.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5847 -90.2940 -76.6009 2.8780 -1.0364 0.2220

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