GENERAL INFO

Title: 000221163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5
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: -701.008749350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3304 4.7976 0.8108 4.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7671 -76.2528 -101.1055 -8.2656 -0.3314 -0.8093

JOB |

Energies

Energy Value Units
SCF Done: -701.008743871 Eh
Zero-point correction 0.252726 Eh
Thermal correction to Energy 0.268000 Eh
Thermal correction to Enthalpy 0.268945 Eh
Thermal correction to Gibbs Free Energy 0.210350 Eh
Sum of electronic and zero-point Energies -700.756018 Eh
Sum of electronic and thermal Energies -700.740743 Eh
Sum of electronic and thermal Enthalpies -700.739799 Eh
Sum of electronic and thermal Free Energies -700.798394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3999 -4.8259 0.5789 4.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6547 -76.4685 -100.9300 -7.8799 -0.3009 1.9305

Report data Creative Commons License
This HTML file Creative Commons License