GENERAL INFO

Title: 000143393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 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: -740.549616102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2170 -0.1986 -0.0011 5.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7666 -50.7975 -47.7489 2.2370 0.0033 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -740.549627717 Eh
Zero-point correction 0.075450 Eh
Thermal correction to Energy 0.081840 Eh
Thermal correction to Enthalpy 0.082784 Eh
Thermal correction to Gibbs Free Energy 0.044373 Eh
Sum of electronic and zero-point Energies -740.474178 Eh
Sum of electronic and thermal Energies -740.467788 Eh
Sum of electronic and thermal Enthalpies -740.466844 Eh
Sum of electronic and thermal Free Energies -740.505255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2168 -0.1926 0.0000 5.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8374 -51.1090 -47.7491 -1.8508 0.0000 -0.0002

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