GENERAL INFO

Title: 000252224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N8
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: -631.292143938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0965 -3.9676 0.0058 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0901 -60.6007 -76.9762 9.3865 -0.0189 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -631.292142898 Eh
Zero-point correction 0.134775 Eh
Thermal correction to Energy 0.144449 Eh
Thermal correction to Enthalpy 0.145393 Eh
Thermal correction to Gibbs Free Energy 0.097960 Eh
Sum of electronic and zero-point Energies -631.157368 Eh
Sum of electronic and thermal Energies -631.147694 Eh
Sum of electronic and thermal Enthalpies -631.146750 Eh
Sum of electronic and thermal Free Energies -631.194183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1401 -3.9333 0.0058 5.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9385 -61.0398 -76.9763 9.5481 -0.0188 -0.0039

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