GENERAL INFO

Title: 000186698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 1 O 1 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: -1717.28273045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0033 -5.7985 -1.1826 6.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0410 -112.4538 -113.3548 -13.4060 -2.8184 3.2950

JOB |

Energies

Energy Value Units
SCF Done: -1717.28267774 Eh
Zero-point correction 0.213371 Eh
Thermal correction to Energy 0.229445 Eh
Thermal correction to Enthalpy 0.230389 Eh
Thermal correction to Gibbs Free Energy 0.168230 Eh
Sum of electronic and zero-point Energies -1717.069307 Eh
Sum of electronic and thermal Energies -1717.053233 Eh
Sum of electronic and thermal Enthalpies -1717.052289 Eh
Sum of electronic and thermal Free Energies -1717.114448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6074 5.2163 1.9551 6.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9765 -105.2947 -115.9152 -8.2441 -3.7949 0.0125

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