GENERAL INFO

Title: 000233446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O
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: -627.514715189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9333 -2.0137 1.3324 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5285 -80.6971 -88.6287 2.0500 16.0308 -2.4041

JOB |

Energies

Energy Value Units
SCF Done: -627.514668832 Eh
Zero-point correction 0.220651 Eh
Thermal correction to Energy 0.233399 Eh
Thermal correction to Enthalpy 0.234343 Eh
Thermal correction to Gibbs Free Energy 0.180094 Eh
Sum of electronic and zero-point Energies -627.294018 Eh
Sum of electronic and thermal Energies -627.281270 Eh
Sum of electronic and thermal Enthalpies -627.280326 Eh
Sum of electronic and thermal Free Energies -627.334574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1291 0.7019 -2.0375 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7539 -88.1078 -80.8638 -16.1893 1.6257 2.1172

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