GENERAL INFO

Title: 000194276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115537
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: -437.012011784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 4.5438 0.7401 4.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2383 -53.5487 -59.8808 5.3244 -1.6613 -0.2925

JOB |

Energies

Energy Value Units
SCF Done: -437.012013766 Eh
Zero-point correction 0.177752 Eh
Thermal correction to Energy 0.186484 Eh
Thermal correction to Enthalpy 0.187428 Eh
Thermal correction to Gibbs Free Energy 0.144487 Eh
Sum of electronic and zero-point Energies -436.834262 Eh
Sum of electronic and thermal Energies -436.825530 Eh
Sum of electronic and thermal Enthalpies -436.824585 Eh
Sum of electronic and thermal Free Energies -436.867527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9831 -4.5560 0.6872 4.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3300 -53.9385 -59.9247 5.8507 1.6755 0.3338

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