GENERAL INFO

Title: 000269647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163478
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: -741.847558040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3462 -0.6700 -0.4888 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7823 -95.1535 -95.1706 -11.9634 -0.0927 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -741.847535694 Eh
Zero-point correction 0.252697 Eh
Thermal correction to Energy 0.266932 Eh
Thermal correction to Enthalpy 0.267876 Eh
Thermal correction to Gibbs Free Energy 0.210431 Eh
Sum of electronic and zero-point Energies -741.594839 Eh
Sum of electronic and thermal Energies -741.580603 Eh
Sum of electronic and thermal Enthalpies -741.579659 Eh
Sum of electronic and thermal Free Energies -741.637105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3423 0.6701 -0.5288 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8128 -95.0929 -95.1943 -11.8261 0.2918 1.4125

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