GENERAL INFO

Title: 000107723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 1 O 4 P 1 S 2
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: -2418.02212808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7654 -1.6113 1.8605 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0891 -146.6473 -161.7456 8.1492 -5.2830 -8.2437

JOB |

Energies

Energy Value Units
SCF Done: -2418.02206270 Eh
Zero-point correction 0.258674 Eh
Thermal correction to Energy 0.282587 Eh
Thermal correction to Enthalpy 0.283531 Eh
Thermal correction to Gibbs Free Energy 0.200062 Eh
Sum of electronic and zero-point Energies -2417.763389 Eh
Sum of electronic and thermal Energies -2417.739475 Eh
Sum of electronic and thermal Enthalpies -2417.738531 Eh
Sum of electronic and thermal Free Energies -2417.822001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6208 -1.6565 -1.9507 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5854 -150.2668 -159.7791 -7.7440 -5.9769 8.4202

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