GENERAL INFO

Title: 000295828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186744
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: -741.920726424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 1.8557 -0.1941 2.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7840 -97.8999 -92.8706 -4.1754 -0.1080 0.1468

JOB |

Energies

Energy Value Units
SCF Done: -741.920728764 Eh
Zero-point correction 0.248217 Eh
Thermal correction to Energy 0.265102 Eh
Thermal correction to Enthalpy 0.266046 Eh
Thermal correction to Gibbs Free Energy 0.201760 Eh
Sum of electronic and zero-point Energies -741.672512 Eh
Sum of electronic and thermal Energies -741.655627 Eh
Sum of electronic and thermal Enthalpies -741.654683 Eh
Sum of electronic and thermal Free Energies -741.718968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9136 -1.8153 -0.1194 2.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5280 -98.6040 -92.8895 -3.0053 0.6539 -0.3441

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