GENERAL INFO

Title: 000003520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 N 3
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: -205.096472558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6413 1.7585 0.0004 4.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4244 -17.1574 -28.3798 3.4525 0.0021 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -205.096475875 Eh
Zero-point correction 0.072558 Eh
Thermal correction to Energy 0.077280 Eh
Thermal correction to Enthalpy 0.078225 Eh
Thermal correction to Gibbs Free Energy 0.045970 Eh
Sum of electronic and zero-point Energies -205.023918 Eh
Sum of electronic and thermal Energies -205.019195 Eh
Sum of electronic and thermal Enthalpies -205.018251 Eh
Sum of electronic and thermal Free Energies -205.050506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9890 -3.9206 0.0004 4.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0447 -24.3202 -28.3798 -2.2985 -0.0078 0.0005

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