GENERAL INFO

Title: 000017168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 1 O 5 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: -1939.25559313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6634 -0.7031 -0.5195 6.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0057 -108.6818 -127.1397 -4.5122 2.0002 4.3113

JOB |

Energies

Energy Value Units
SCF Done: -1939.25556238 Eh
Zero-point correction 0.169558 Eh
Thermal correction to Energy 0.188684 Eh
Thermal correction to Enthalpy 0.189628 Eh
Thermal correction to Gibbs Free Energy 0.118445 Eh
Sum of electronic and zero-point Energies -1939.086005 Eh
Sum of electronic and thermal Energies -1939.066879 Eh
Sum of electronic and thermal Enthalpies -1939.065935 Eh
Sum of electronic and thermal Free Energies -1939.137118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6658 -0.4400 -0.7350 6.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5123 -109.2171 -126.7999 -5.8972 1.3217 5.2346

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