GENERAL INFO

Title: 000208502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 1 N 1 O 4 P 1 S 1
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: -1788.02229187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3543 -0.6450 -0.0503 2.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5618 -94.9851 -109.4680 -3.1359 -0.0908 5.3436

JOB |

Energies

Energy Value Units
SCF Done: -1788.02221059 Eh
Zero-point correction 0.153137 Eh
Thermal correction to Energy 0.169748 Eh
Thermal correction to Enthalpy 0.170692 Eh
Thermal correction to Gibbs Free Energy 0.106456 Eh
Sum of electronic and zero-point Energies -1787.869074 Eh
Sum of electronic and thermal Energies -1787.852463 Eh
Sum of electronic and thermal Enthalpies -1787.851518 Eh
Sum of electronic and thermal Free Energies -1787.915755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3692 0.5774 0.0912 2.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3598 -94.1655 -110.2802 3.7396 -1.1856 3.7152

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