GENERAL INFO

Title: 000198295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 2 O 3 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: -1845.49389627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0400 3.4542 1.9083 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2623 -100.4751 -123.5762 -5.2252 -3.9000 0.4568

JOB |

Energies

Energy Value Units
SCF Done: -1845.49393721 Eh
Zero-point correction 0.199408 Eh
Thermal correction to Energy 0.218268 Eh
Thermal correction to Enthalpy 0.219212 Eh
Thermal correction to Gibbs Free Energy 0.148467 Eh
Sum of electronic and zero-point Energies -1845.294529 Eh
Sum of electronic and thermal Energies -1845.275670 Eh
Sum of electronic and thermal Enthalpies -1845.274725 Eh
Sum of electronic and thermal Free Energies -1845.345470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5732 -3.3924 -1.9335 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7091 -98.3660 -123.2007 3.5007 3.9710 1.7795

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