GENERAL INFO

Title: 000157734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5
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: -891.242434975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 -2.0541 -3.1540 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6230 -93.7735 -120.3557 -1.5298 0.4137 -3.3470

JOB |

Energies

Energy Value Units
SCF Done: -891.242442415 Eh
Zero-point correction 0.284153 Eh
Thermal correction to Energy 0.300619 Eh
Thermal correction to Enthalpy 0.301563 Eh
Thermal correction to Gibbs Free Energy 0.239441 Eh
Sum of electronic and zero-point Energies -890.958290 Eh
Sum of electronic and thermal Energies -890.941824 Eh
Sum of electronic and thermal Enthalpies -890.940880 Eh
Sum of electronic and thermal Free Energies -891.003001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3933 1.9786 3.1832 3.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2039 -94.2692 -120.7429 2.8163 -0.8500 -3.1094

Report data Creative Commons License
This HTML file Creative Commons License