GENERAL INFO

Title: 000109251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 2 N 2 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2384.86612324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8106 -9.5749 1.1310 10.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4487 -134.3829 -162.1086 -17.9287 -13.5062 -6.6933

JOB |

Energies

Energy Value Units
SCF Done: -2384.86612249 Eh
Zero-point correction 0.326882 Eh
Thermal correction to Energy 0.354559 Eh
Thermal correction to Enthalpy 0.355503 Eh
Thermal correction to Gibbs Free Energy 0.266464 Eh
Sum of electronic and zero-point Energies -2384.539241 Eh
Sum of electronic and thermal Energies -2384.511564 Eh
Sum of electronic and thermal Enthalpies -2384.510620 Eh
Sum of electronic and thermal Free Energies -2384.599658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1647 10.8424 -3.2766 11.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6669 -129.2522 -157.6060 22.9748 10.3047 -12.3354

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