GENERAL INFO

Title: /DETA/DETA_Cs_6 DETA_Cs_6_CPCM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322364
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H13N3
Calculation type: Geometry optimization Minimum
Method(s): RHF
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 NOp

JOB |

Energies

Energy Value Units
SCF Done: -318.407445145 Eh

Energy Value Units
H3ACC 108.96634833 Eh
H3BCC 109.29085514 Eh
N2CC 110.24158865 Eh
H3ACCN 187.3398665 Eh
H3BCCN -55.17083243 Eh
N2CCN 63.53297264 Eh
H2NANCC 180.0590533 Eh
H2NBNCC 69.32682654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5236 -2.2077 0.0000 2.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9664 -44.3958 -27.1672 0.8318 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -318.407445145 Eh
Zero-point correction 0.218493 Eh
Thermal correction to Energy 0.227022 Eh
Thermal correction to Enthalpy 0.227966 Eh
Thermal correction to Gibbs Free Energy 0.184611 Eh
Sum of electronic and zero-point Energies -318.188952 Eh
Sum of electronic and thermal Energies -318.180424 Eh
Sum of electronic and thermal Enthalpies -318.179479 Eh
Sum of electronic and thermal Free Energies -318.222834 Eh

Energy Value Units
H3ACC 108.96634833 Eh
H3BCC 109.29085514 Eh
N2CC 110.24158865 Eh
H3ACCN 187.3398665 Eh
H3BCCN -55.17083243 Eh
N2CCN 63.53297264 Eh
H2NANCC 180.0590533 Eh
H2NBNCC 69.32682654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5236 -2.2077 0.0000 2.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9664 -44.3958 -27.1672 0.8318 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -320.578188534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7725 -2.8218 0.0000 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6689 -47.7289 -25.3068 0.7781 0.0000 0.0000

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