GENERAL INFO

Title: 000035112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 1
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: -740.508030909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 2.9598 -0.0162 3.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7982 -88.9764 -97.6677 -4.7498 -0.0267 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -740.508024831 Eh
Zero-point correction 0.294742 Eh
Thermal correction to Energy 0.312347 Eh
Thermal correction to Enthalpy 0.313291 Eh
Thermal correction to Gibbs Free Energy 0.246490 Eh
Sum of electronic and zero-point Energies -740.213283 Eh
Sum of electronic and thermal Energies -740.195678 Eh
Sum of electronic and thermal Enthalpies -740.194734 Eh
Sum of electronic and thermal Free Energies -740.261535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7790 2.9464 -0.0146 3.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9021 -89.1323 -97.6676 -4.8762 -0.0420 0.0049

Report data Creative Commons License
This HTML file Creative Commons License