GENERAL INFO

Title: 000264651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.818921556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2241 2.3557 -1.5486 10.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4489 -89.1325 -96.2887 -0.1457 -2.0696 -2.6469

JOB |

Energies

Energy Value Units
SCF Done: -741.818880038 Eh
Zero-point correction 0.248437 Eh
Thermal correction to Energy 0.264688 Eh
Thermal correction to Enthalpy 0.265632 Eh
Thermal correction to Gibbs Free Energy 0.203260 Eh
Sum of electronic and zero-point Energies -741.570443 Eh
Sum of electronic and thermal Energies -741.554192 Eh
Sum of electronic and thermal Enthalpies -741.553248 Eh
Sum of electronic and thermal Free Energies -741.615620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2582 2.6075 -0.6662 10.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7726 -88.8566 -96.4356 0.6977 -0.4416 -2.1214

Report data Creative Commons License
This HTML file Creative Commons License