GENERAL INFO

Title: 000078521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 3 O 3 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: -1788.45692024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6386 0.6514 -2.0740 4.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8727 -131.0940 -143.4340 0.1138 17.1542 4.3671

JOB |

Energies

Energy Value Units
SCF Done: -1788.45695076 Eh
Zero-point correction 0.262162 Eh
Thermal correction to Energy 0.284041 Eh
Thermal correction to Enthalpy 0.284985 Eh
Thermal correction to Gibbs Free Energy 0.208284 Eh
Sum of electronic and zero-point Energies -1788.194788 Eh
Sum of electronic and thermal Energies -1788.172910 Eh
Sum of electronic and thermal Enthalpies -1788.171966 Eh
Sum of electronic and thermal Free Energies -1788.248666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5402 -0.1147 2.3288 4.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2206 -129.8335 -146.8461 -4.2198 -16.1876 0.8526

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