GENERAL INFO

Title: 000108721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 Cl 1 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1678.49037343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7999 4.4684 2.5482 5.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7740 -152.6044 -141.7505 11.0533 0.0581 -3.6344

JOB |

Energies

Energy Value Units
SCF Done: -1678.49029608 Eh
Zero-point correction 0.371442 Eh
Thermal correction to Energy 0.395000 Eh
Thermal correction to Enthalpy 0.395944 Eh
Thermal correction to Gibbs Free Energy 0.317750 Eh
Sum of electronic and zero-point Energies -1678.118854 Eh
Sum of electronic and thermal Energies -1678.095296 Eh
Sum of electronic and thermal Enthalpies -1678.094352 Eh
Sum of electronic and thermal Free Energies -1678.172546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4607 -4.9309 1.8049 5.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7325 -151.5628 -140.5050 8.7105 2.1532 0.7091

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