GENERAL INFO

Title: 000298492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3
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: -319.221080205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6522 2.2004 -0.0012 7.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4113 -36.3952 -43.7892 5.0411 -0.0135 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -319.221075912 Eh
Zero-point correction 0.090416 Eh
Thermal correction to Energy 0.096200 Eh
Thermal correction to Enthalpy 0.097144 Eh
Thermal correction to Gibbs Free Energy 0.061189 Eh
Sum of electronic and zero-point Energies -319.130660 Eh
Sum of electronic and thermal Energies -319.124876 Eh
Sum of electronic and thermal Enthalpies -319.123932 Eh
Sum of electronic and thermal Free Energies -319.159887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5671 2.4427 0.0016 7.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3506 -36.8576 -43.7890 5.4664 -0.0137 0.0096

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