GENERAL INFO

Title: 000000774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -359.693074370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9734 3.0053 0.2295 4.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3332 -42.8321 -49.2963 -5.0386 9.5067 -4.1928

JOB |

Energies

Energy Value Units
SCF Done: -359.693090951 Eh
Zero-point correction 0.142000 Eh
Thermal correction to Energy 0.150130 Eh
Thermal correction to Enthalpy 0.151074 Eh
Thermal correction to Gibbs Free Energy 0.108611 Eh
Sum of electronic and zero-point Energies -359.551091 Eh
Sum of electronic and thermal Energies -359.542961 Eh
Sum of electronic and thermal Enthalpies -359.542016 Eh
Sum of electronic and thermal Free Energies -359.584480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0399 -2.1485 2.0168 4.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7631 -40.6633 -51.1984 -9.5929 -4.0716 -1.6616

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