GENERAL INFO

Title: 000274145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3
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: -552.346646963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1890 -1.2799 0.2371 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2719 -76.1711 -77.7345 -2.9354 1.3480 1.8721

JOB |

Energies

Energy Value Units
SCF Done: -552.346640370 Eh
Zero-point correction 0.214372 Eh
Thermal correction to Energy 0.226420 Eh
Thermal correction to Enthalpy 0.227364 Eh
Thermal correction to Gibbs Free Energy 0.176199 Eh
Sum of electronic and zero-point Energies -552.132268 Eh
Sum of electronic and thermal Energies -552.120221 Eh
Sum of electronic and thermal Enthalpies -552.119276 Eh
Sum of electronic and thermal Free Energies -552.170442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1303 1.3574 0.3218 2.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7124 -76.4475 -77.8618 -2.8578 -1.0565 -1.8747

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