GENERAL INFO

Title: 000015486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 5
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: -392.991238989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1378 0.1448 -0.0473 1.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9930 -42.0322 -52.8364 -6.3979 -0.2449 2.3646

JOB |

Energies

Energy Value Units
SCF Done: -392.991239814 Eh
Zero-point correction 0.138410 Eh
Thermal correction to Energy 0.147881 Eh
Thermal correction to Enthalpy 0.148825 Eh
Thermal correction to Gibbs Free Energy 0.104825 Eh
Sum of electronic and zero-point Energies -392.852830 Eh
Sum of electronic and thermal Energies -392.843359 Eh
Sum of electronic and thermal Enthalpies -392.842415 Eh
Sum of electronic and thermal Free Energies -392.886415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 -0.0706 -0.0127 1.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3811 -42.1666 -53.3789 -5.5762 -0.0676 -0.0124

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