GENERAL INFO

Title: 000257355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N5
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: -508.335027478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4829 0.4728 0.4197 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3346 -54.1317 -67.8658 -6.0128 2.0602 -3.3886

JOB |

Energies

Energy Value Units
SCF Done: -508.335003336 Eh
Zero-point correction 0.179675 Eh
Thermal correction to Energy 0.191023 Eh
Thermal correction to Enthalpy 0.191967 Eh
Thermal correction to Gibbs Free Energy 0.143520 Eh
Sum of electronic and zero-point Energies -508.155328 Eh
Sum of electronic and thermal Energies -508.143980 Eh
Sum of electronic and thermal Enthalpies -508.143036 Eh
Sum of electronic and thermal Free Energies -508.191483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4881 0.0090 -0.6123 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6068 -55.1947 -68.1210 6.7639 -0.8912 -2.7708

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