GENERAL INFO

Title: 000020109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1025.54253549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1115 -0.0091 0.0007 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1527 -145.2511 -121.2676 -0.2095 -0.0155 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1025.54253556 Eh
Zero-point correction 0.298734 Eh
Thermal correction to Energy 0.316352 Eh
Thermal correction to Enthalpy 0.317296 Eh
Thermal correction to Gibbs Free Energy 0.251021 Eh
Sum of electronic and zero-point Energies -1025.243801 Eh
Sum of electronic and thermal Energies -1025.226183 Eh
Sum of electronic and thermal Enthalpies -1025.225239 Eh
Sum of electronic and thermal Free Energies -1025.291514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1115 -0.0002 0.0010 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3010 -145.2518 -121.2679 -0.0114 0.0126 0.1253

Report data Creative Commons License
This HTML file Creative Commons License