GENERAL INFO

Title: 000100677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 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: -965.518717389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0623 1.0596 -0.2134 6.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6510 -127.2569 -114.1143 6.8500 1.6056 -1.4858

JOB |

Energies

Energy Value Units
SCF Done: -965.518740021 Eh
Zero-point correction 0.278970 Eh
Thermal correction to Energy 0.298424 Eh
Thermal correction to Enthalpy 0.299368 Eh
Thermal correction to Gibbs Free Energy 0.231347 Eh
Sum of electronic and zero-point Energies -965.239770 Eh
Sum of electronic and thermal Energies -965.220316 Eh
Sum of electronic and thermal Enthalpies -965.219372 Eh
Sum of electronic and thermal Free Energies -965.287393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0686 -1.0170 0.2329 6.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2835 -124.7879 -116.5403 5.8720 -3.7728 5.2945

Report data Creative Commons License
This HTML file Creative Commons License