GENERAL INFO

Title: 000085404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -738.087385877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4456 4.4023 0.0586 7.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6666 -87.5327 -96.9701 -22.9535 -0.4122 0.0592

JOB |

Energies

Energy Value Units
SCF Done: -738.087375531 Eh
Zero-point correction 0.250715 Eh
Thermal correction to Energy 0.266500 Eh
Thermal correction to Enthalpy 0.267444 Eh
Thermal correction to Gibbs Free Energy 0.206595 Eh
Sum of electronic and zero-point Energies -737.836661 Eh
Sum of electronic and thermal Energies -737.820875 Eh
Sum of electronic and thermal Enthalpies -737.819931 Eh
Sum of electronic and thermal Free Energies -737.880781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3527 -4.5357 -0.0147 7.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3380 -88.8189 -96.9700 -24.9413 0.0078 0.0216

Report data Creative Commons License
This HTML file Creative Commons License