GENERAL INFO

Title: 000178836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 3 O 4 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: -1867.12263513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8637 1.8540 -4.4531 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4552 -139.7811 -158.4136 -10.6591 -36.1888 3.5179

JOB |

Energies

Energy Value Units
SCF Done: -1867.12256225 Eh
Zero-point correction 0.328519 Eh
Thermal correction to Energy 0.353992 Eh
Thermal correction to Enthalpy 0.354937 Eh
Thermal correction to Gibbs Free Energy 0.269924 Eh
Sum of electronic and zero-point Energies -1866.794043 Eh
Sum of electronic and thermal Energies -1866.768570 Eh
Sum of electronic and thermal Enthalpies -1866.767626 Eh
Sum of electronic and thermal Free Energies -1866.852639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 -0.0247 4.7947 5.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0287 -136.8507 -158.7948 21.5738 -29.0971 2.5278

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