GENERAL INFO

Title: 000147171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -437.026319291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2145 -0.8288 -0.0085 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6877 -47.2603 -68.0809 2.0924 -0.0427 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -437.026316372 Eh
Zero-point correction 0.172417 Eh
Thermal correction to Energy 0.183144 Eh
Thermal correction to Enthalpy 0.184088 Eh
Thermal correction to Gibbs Free Energy 0.137453 Eh
Sum of electronic and zero-point Energies -436.853899 Eh
Sum of electronic and thermal Energies -436.843172 Eh
Sum of electronic and thermal Enthalpies -436.842228 Eh
Sum of electronic and thermal Free Energies -436.888863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2211 -0.8191 -0.0085 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7273 -47.2253 -68.0808 2.1457 -0.0425 -0.0196

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