GENERAL INFO

Title: 000158290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -438.204966720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8516 3.3908 2.0186 4.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2932 -59.5296 -63.7343 -1.3748 -0.8227 -1.0177

JOB |

Energies

Energy Value Units
SCF Done: -438.204982633 Eh
Zero-point correction 0.196563 Eh
Thermal correction to Energy 0.207737 Eh
Thermal correction to Enthalpy 0.208682 Eh
Thermal correction to Gibbs Free Energy 0.158604 Eh
Sum of electronic and zero-point Energies -438.008420 Eh
Sum of electronic and thermal Energies -437.997245 Eh
Sum of electronic and thermal Enthalpies -437.996301 Eh
Sum of electronic and thermal Free Energies -438.046378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9885 3.0381 -2.3543 4.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9386 -59.6073 -64.2635 1.8650 -0.7943 0.9828

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