GENERAL INFO

Title: 000064033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -873.266341001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7639 -0.9621 -0.1134 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8489 -113.5624 -109.1655 -4.6195 -5.7644 2.4103

JOB |

Energies

Energy Value Units
SCF Done: -873.266362845 Eh
Zero-point correction 0.280957 Eh
Thermal correction to Energy 0.297261 Eh
Thermal correction to Enthalpy 0.298205 Eh
Thermal correction to Gibbs Free Energy 0.235880 Eh
Sum of electronic and zero-point Energies -872.985405 Eh
Sum of electronic and thermal Energies -872.969102 Eh
Sum of electronic and thermal Enthalpies -872.968157 Eh
Sum of electronic and thermal Free Energies -873.030483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7755 0.9118 -0.2980 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1399 -111.0481 -111.7392 6.2467 3.4957 3.2520

Report data Creative Commons License
This HTML file Creative Commons License