GENERAL INFO

Title: 000154715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1899.14678385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9016 -3.7430 -3.3983 7.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1581 -164.7124 -139.8826 38.1050 9.6362 -4.2937

JOB |

Energies

Energy Value Units
SCF Done: -1899.14677243 Eh
Zero-point correction 0.226168 Eh
Thermal correction to Energy 0.246372 Eh
Thermal correction to Enthalpy 0.247316 Eh
Thermal correction to Gibbs Free Energy 0.174694 Eh
Sum of electronic and zero-point Energies -1898.920605 Eh
Sum of electronic and thermal Energies -1898.900400 Eh
Sum of electronic and thermal Enthalpies -1898.899456 Eh
Sum of electronic and thermal Free Energies -1898.972079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2224 3.5658 3.0977 7.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6312 -162.7201 -143.1222 -38.6856 -14.3623 -8.9594

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