GENERAL INFO

Title: 000246909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N7
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: -537.962690963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6168 5.8758 -0.0017 7.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1946 -53.2157 -65.7644 -13.0486 0.0024 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -537.962691208 Eh
Zero-point correction 0.112069 Eh
Thermal correction to Energy 0.120678 Eh
Thermal correction to Enthalpy 0.121622 Eh
Thermal correction to Gibbs Free Energy 0.078817 Eh
Sum of electronic and zero-point Energies -537.850623 Eh
Sum of electronic and thermal Energies -537.842013 Eh
Sum of electronic and thermal Enthalpies -537.841069 Eh
Sum of electronic and thermal Free Energies -537.883874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1917 6.1863 0.0017 7.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9019 -55.6887 -65.7647 14.1100 0.0028 0.0001

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