GENERAL INFO

Title: 000184271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1521.46972459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 0.2713 -1.8885 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2685 -122.1564 -121.9765 3.6232 17.2841 -3.5745

JOB |

Energies

Energy Value Units
SCF Done: -1521.46969686 Eh
Zero-point correction 0.178355 Eh
Thermal correction to Energy 0.193121 Eh
Thermal correction to Enthalpy 0.194066 Eh
Thermal correction to Gibbs Free Energy 0.133826 Eh
Sum of electronic and zero-point Energies -1521.291342 Eh
Sum of electronic and thermal Energies -1521.276575 Eh
Sum of electronic and thermal Enthalpies -1521.275631 Eh
Sum of electronic and thermal Free Energies -1521.335871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5262 -2.0510 0.1774 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1313 -117.7473 -122.7742 -19.4222 -4.4755 -3.4962

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