GENERAL INFO

Title: 000141101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 N 4
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: -408.846515747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0006 0.0000 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4329 -57.4264 -57.4326 -0.0018 -0.0028 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -408.846514558 Eh
Zero-point correction 0.038643 Eh
Thermal correction to Energy 0.047182 Eh
Thermal correction to Enthalpy 0.048126 Eh
Thermal correction to Gibbs Free Energy 0.004934 Eh
Sum of electronic and zero-point Energies -408.807872 Eh
Sum of electronic and thermal Energies -408.799332 Eh
Sum of electronic and thermal Enthalpies -408.798388 Eh
Sum of electronic and thermal Free Energies -408.841581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0002 -0.0008 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4356 -57.4311 -57.4253 0.0000 0.0002 -0.0002

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