GENERAL INFO

Title: 000294464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5
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: -466.654968666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6208 -3.4748 -0.0004 5.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2145 -64.9057 -60.2224 2.1407 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -466.654970993 Eh
Zero-point correction 0.108272 Eh
Thermal correction to Energy 0.115896 Eh
Thermal correction to Enthalpy 0.116840 Eh
Thermal correction to Gibbs Free Energy 0.076253 Eh
Sum of electronic and zero-point Energies -466.546699 Eh
Sum of electronic and thermal Energies -466.539075 Eh
Sum of electronic and thermal Enthalpies -466.538131 Eh
Sum of electronic and thermal Free Energies -466.578718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6407 -3.4481 0.0004 5.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0241 -65.0662 -60.2224 -2.7396 -0.0010 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License