GENERAL INFO

Title: 000077479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 5 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: -2047.76099393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6864 -2.4992 5.4117 7.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0937 -153.2662 -165.3829 -13.8086 -24.1517 -11.5244

JOB |

Energies

Energy Value Units
SCF Done: -2047.76094952 Eh
Zero-point correction 0.263848 Eh
Thermal correction to Energy 0.288523 Eh
Thermal correction to Enthalpy 0.289467 Eh
Thermal correction to Gibbs Free Energy 0.207203 Eh
Sum of electronic and zero-point Energies -2047.497101 Eh
Sum of electronic and thermal Energies -2047.472427 Eh
Sum of electronic and thermal Enthalpies -2047.471483 Eh
Sum of electronic and thermal Free Energies -2047.553747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7808 5.3350 2.5228 7.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5192 -144.7559 -170.2418 8.2897 24.8583 -4.3393

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