GENERAL INFO

Title: 000059259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Cl 1 N 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: -1828.35665618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3781 2.0472 -2.4465 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6933 -160.6480 -161.9364 0.2690 -11.6155 -6.6419

JOB |

Energies

Energy Value Units
SCF Done: -1828.35665738 Eh
Zero-point correction 0.270860 Eh
Thermal correction to Energy 0.290922 Eh
Thermal correction to Enthalpy 0.291867 Eh
Thermal correction to Gibbs Free Energy 0.219374 Eh
Sum of electronic and zero-point Energies -1828.085797 Eh
Sum of electronic and thermal Energies -1828.065735 Eh
Sum of electronic and thermal Enthalpies -1828.064791 Eh
Sum of electronic and thermal Free Energies -1828.137283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1840 -1.8860 -1.9364 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9573 -156.5364 -164.9926 -1.8557 12.4887 2.2703

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