GENERAL INFO

Title: 000295554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5
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: -624.923963491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1579 2.3553 -0.8474 3.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2554 -78.6777 -85.0363 8.9713 -0.7505 -1.3845

JOB |

Energies

Energy Value Units
SCF Done: -624.923960976 Eh
Zero-point correction 0.245642 Eh
Thermal correction to Energy 0.258122 Eh
Thermal correction to Enthalpy 0.259066 Eh
Thermal correction to Gibbs Free Energy 0.206563 Eh
Sum of electronic and zero-point Energies -624.678319 Eh
Sum of electronic and thermal Energies -624.665839 Eh
Sum of electronic and thermal Enthalpies -624.664895 Eh
Sum of electronic and thermal Free Energies -624.717398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 2.4152 -0.8140 3.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3628 -79.1684 -85.1125 9.3649 -0.5491 -1.0632

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