GENERAL INFO

Title: 000099604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 3 O 2
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: -970.516769064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1257 0.3187 -1.0746 5.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2517 -84.3091 -69.3460 0.3378 1.4698 -1.0339

JOB |

Energies

Energy Value Units
SCF Done: -970.516753388 Eh
Zero-point correction 0.160210 Eh
Thermal correction to Energy 0.173087 Eh
Thermal correction to Enthalpy 0.174031 Eh
Thermal correction to Gibbs Free Energy 0.119696 Eh
Sum of electronic and zero-point Energies -970.356543 Eh
Sum of electronic and thermal Energies -970.343666 Eh
Sum of electronic and thermal Enthalpies -970.342722 Eh
Sum of electronic and thermal Free Energies -970.397057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1286 -0.0925 1.1043 5.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6135 -83.7212 -69.7765 -1.3738 2.0273 2.5411

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