GENERAL INFO

Title: 000107984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2
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: -589.698102889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4766 0.7491 -0.4782 3.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9644 -65.7944 -77.9713 -0.8821 -3.5385 -2.6705

JOB |

Energies

Energy Value Units
SCF Done: -589.698074137 Eh
Zero-point correction 0.225793 Eh
Thermal correction to Energy 0.240752 Eh
Thermal correction to Enthalpy 0.241696 Eh
Thermal correction to Gibbs Free Energy 0.180944 Eh
Sum of electronic and zero-point Energies -589.472281 Eh
Sum of electronic and thermal Energies -589.457322 Eh
Sum of electronic and thermal Enthalpies -589.456378 Eh
Sum of electronic and thermal Free Energies -589.517131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4280 0.8452 -0.6411 3.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9199 -65.5522 -78.5295 -0.9442 -2.4681 -2.1859

Report data Creative Commons License
This HTML file Creative Commons License