GENERAL INFO

Title: 000072462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 4 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: -1766.17836103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6879 -8.3352 0.3177 8.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9308 -126.9165 -137.6527 -22.5167 -15.3944 -13.7681

JOB |

Energies

Energy Value Units
SCF Done: -1766.17836977 Eh
Zero-point correction 0.229370 Eh
Thermal correction to Energy 0.249252 Eh
Thermal correction to Enthalpy 0.250196 Eh
Thermal correction to Gibbs Free Energy 0.178826 Eh
Sum of electronic and zero-point Energies -1765.949000 Eh
Sum of electronic and thermal Energies -1765.929118 Eh
Sum of electronic and thermal Enthalpies -1765.928174 Eh
Sum of electronic and thermal Free Energies -1765.999544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0083 7.2961 -2.7375 8.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3291 -122.7939 -145.1892 -21.1303 21.5424 10.1274

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