GENERAL INFO

Title: 000216812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N3O2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -741.008633522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5295 0.9498 0.5633 9.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.2088 -67.1487 -88.2174 7.6072 -17.4102 -3.5384

JOB |

Energies

Energy Value Units
SCF Done: -741.008611357 Eh
Zero-point correction 0.240030 Eh
Thermal correction to Energy 0.255094 Eh
Thermal correction to Enthalpy 0.256038 Eh
Thermal correction to Gibbs Free Energy 0.196211 Eh
Sum of electronic and zero-point Energies -740.768582 Eh
Sum of electronic and thermal Energies -740.753518 Eh
Sum of electronic and thermal Enthalpies -740.752573 Eh
Sum of electronic and thermal Free Energies -740.812401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5978 0.4229 0.6135 9.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.7477 -66.4597 -88.2339 9.8761 -17.2281 -4.6213

Report data Creative Commons License
This HTML file Creative Commons License