GENERAL INFO

Title: 000256169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N7
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: -574.738394846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5316 4.2006 0.1305 7.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0326 -75.9379 -67.7935 -19.2822 -0.3083 0.3386

JOB |

Energies

Energy Value Units
SCF Done: -574.738396538 Eh
Zero-point correction 0.093395 Eh
Thermal correction to Energy 0.101394 Eh
Thermal correction to Enthalpy 0.102338 Eh
Thermal correction to Gibbs Free Energy 0.060301 Eh
Sum of electronic and zero-point Energies -574.645002 Eh
Sum of electronic and thermal Energies -574.637002 Eh
Sum of electronic and thermal Enthalpies -574.636058 Eh
Sum of electronic and thermal Free Energies -574.678095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7394 3.8608 0.0086 7.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8317 -77.9726 -67.8034 -18.3320 -0.0343 0.0189

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