GENERAL INFO

Title: 000099536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63423
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: -589.652893097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 -0.4990 0.8766 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7446 -81.2181 -75.4112 -5.3178 9.1805 10.3397

JOB |

Energies

Energy Value Units
SCF Done: -589.652950825 Eh
Zero-point correction 0.225471 Eh
Thermal correction to Energy 0.240086 Eh
Thermal correction to Enthalpy 0.241030 Eh
Thermal correction to Gibbs Free Energy 0.181524 Eh
Sum of electronic and zero-point Energies -589.427480 Eh
Sum of electronic and thermal Energies -589.412865 Eh
Sum of electronic and thermal Enthalpies -589.411921 Eh
Sum of electronic and thermal Free Energies -589.471427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6199 -0.8582 0.7412 1.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7527 -88.8279 -70.5649 -3.3632 4.9339 7.9313

Report data Creative Commons License
This HTML file Creative Commons License