GENERAL INFO

Title: 000040958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1901.78296331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5978 -1.2128 1.4313 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0967 -153.3344 -149.9226 10.6401 12.1814 -6.6307

JOB |

Energies

Energy Value Units
SCF Done: -1901.78295538 Eh
Zero-point correction 0.274035 Eh
Thermal correction to Energy 0.296732 Eh
Thermal correction to Enthalpy 0.297676 Eh
Thermal correction to Gibbs Free Energy 0.218641 Eh
Sum of electronic and zero-point Energies -1901.508920 Eh
Sum of electronic and thermal Energies -1901.486224 Eh
Sum of electronic and thermal Enthalpies -1901.485280 Eh
Sum of electronic and thermal Free Energies -1901.564314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 1.7580 -1.2380 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8842 -148.2071 -154.2159 -7.1555 -14.8349 -3.8250

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