GENERAL INFO

Title: 000155254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 1 O 4
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: -1010.20745871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0216 0.2837 1.9750 4.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5357 -79.7975 -71.8981 -5.1380 -1.5947 2.8864

JOB |

Energies

Energy Value Units
SCF Done: -1010.20747612 Eh
Zero-point correction 0.134558 Eh
Thermal correction to Energy 0.147124 Eh
Thermal correction to Enthalpy 0.148068 Eh
Thermal correction to Gibbs Free Energy 0.093283 Eh
Sum of electronic and zero-point Energies -1010.072918 Eh
Sum of electronic and thermal Energies -1010.060352 Eh
Sum of electronic and thermal Enthalpies -1010.059408 Eh
Sum of electronic and thermal Free Energies -1010.114193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0275 -0.7868 -1.8205 4.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4004 -80.3624 -72.3945 4.0143 1.6737 3.1641

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