GENERAL INFO

Title: 000207872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 1 O 5 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: -2495.34148350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1569 -0.1322 5.3398 8.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3506 -145.9790 -168.2130 -2.5356 -22.0699 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -2495.34120417 Eh
Zero-point correction 0.300873 Eh
Thermal correction to Energy 0.327023 Eh
Thermal correction to Enthalpy 0.327968 Eh
Thermal correction to Gibbs Free Energy 0.240735 Eh
Sum of electronic and zero-point Energies -2495.040331 Eh
Sum of electronic and thermal Energies -2495.014181 Eh
Sum of electronic and thermal Enthalpies -2495.013237 Eh
Sum of electronic and thermal Free Energies -2495.100469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7779 0.8534 -5.6835 8.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0598 -147.1565 -170.7499 5.7470 -21.3167 4.5934

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