GENERAL INFO

Title: 000287218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3
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: -438.204624969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 0.0196 0.2102 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9019 -54.0685 -64.8430 -4.5282 0.0666 -1.0129

JOB |

Energies

Energy Value Units
SCF Done: -438.204626235 Eh
Zero-point correction 0.195341 Eh
Thermal correction to Energy 0.206600 Eh
Thermal correction to Enthalpy 0.207544 Eh
Thermal correction to Gibbs Free Energy 0.159392 Eh
Sum of electronic and zero-point Energies -438.009285 Eh
Sum of electronic and thermal Energies -437.998026 Eh
Sum of electronic and thermal Enthalpies -437.997082 Eh
Sum of electronic and thermal Free Energies -438.045235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5815 -0.0522 -0.0321 3.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8330 -54.3193 -64.7113 -4.4906 0.9083 -1.5698

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