GENERAL INFO

Title: 000215352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2O3PS2
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: -2319.65941917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 1.4510 1.5288 2.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6759 -138.5839 -146.4319 6.3676 10.3161 0.4240

JOB |

Energies

Energy Value Units
SCF Done: -2319.65921908 Eh
Zero-point correction 0.214833 Eh
Thermal correction to Energy 0.236115 Eh
Thermal correction to Enthalpy 0.237059 Eh
Thermal correction to Gibbs Free Energy 0.159649 Eh
Sum of electronic and zero-point Energies -2319.444386 Eh
Sum of electronic and thermal Energies -2319.423104 Eh
Sum of electronic and thermal Enthalpies -2319.422160 Eh
Sum of electronic and thermal Free Energies -2319.499570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 -1.7934 -1.1188 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6925 -140.1143 -145.9445 -7.4293 -7.9035 -1.9676

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