GENERAL INFO

Title: 000183381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 5 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: -1479.78585704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6353 2.9939 1.6211 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8838 -103.0571 -117.6616 9.2374 8.8250 -10.3662

JOB |

Energies

Energy Value Units
SCF Done: -1479.78586071 Eh
Zero-point correction 0.188538 Eh
Thermal correction to Energy 0.203826 Eh
Thermal correction to Enthalpy 0.204771 Eh
Thermal correction to Gibbs Free Energy 0.143108 Eh
Sum of electronic and zero-point Energies -1479.597322 Eh
Sum of electronic and thermal Energies -1479.582034 Eh
Sum of electronic and thermal Enthalpies -1479.581090 Eh
Sum of electronic and thermal Free Energies -1479.642752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 3.3611 0.8143 3.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7517 -113.6913 -101.0746 -12.1972 -2.9915 5.7721

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