GENERAL INFO

Title: 000004217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 2 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: -1698.42651693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1301 -2.7918 3.1612 5.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6091 -136.4022 -146.7470 -11.4021 4.6544 0.5806

JOB |

Energies

Energy Value Units
SCF Done: -1698.42646574 Eh
Zero-point correction 0.293711 Eh
Thermal correction to Energy 0.312949 Eh
Thermal correction to Enthalpy 0.313893 Eh
Thermal correction to Gibbs Free Energy 0.245728 Eh
Sum of electronic and zero-point Energies -1698.132754 Eh
Sum of electronic and thermal Energies -1698.113517 Eh
Sum of electronic and thermal Enthalpies -1698.112573 Eh
Sum of electronic and thermal Free Energies -1698.180737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6556 -4.2151 1.6625 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9072 -137.9287 -143.0916 -14.7383 2.7844 2.6104

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