GENERAL INFO

Title: 000295498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.583435006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 -9.1095 0.0101 9.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0525 -99.5259 -88.5304 2.8426 0.3513 -0.4704

JOB |

Energies

Energy Value Units
SCF Done: -665.583418092 Eh
Zero-point correction 0.224087 Eh
Thermal correction to Energy 0.237066 Eh
Thermal correction to Enthalpy 0.238011 Eh
Thermal correction to Gibbs Free Energy 0.184913 Eh
Sum of electronic and zero-point Energies -665.359331 Eh
Sum of electronic and thermal Energies -665.346352 Eh
Sum of electronic and thermal Enthalpies -665.345407 Eh
Sum of electronic and thermal Free Energies -665.398505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6056 -9.0906 -0.1310 9.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5887 -100.8687 -88.5226 -3.2405 0.3224 0.1434

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