GENERAL INFO

Title: 000254698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N3OS
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: -1827.72596786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 0.9345 -0.1119 1.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6486 -114.4140 -102.2941 1.3816 -2.3180 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -1827.72591967 Eh
Zero-point correction 0.138203 Eh
Thermal correction to Energy 0.152769 Eh
Thermal correction to Enthalpy 0.153713 Eh
Thermal correction to Gibbs Free Energy 0.093891 Eh
Sum of electronic and zero-point Energies -1827.587716 Eh
Sum of electronic and thermal Energies -1827.573151 Eh
Sum of electronic and thermal Enthalpies -1827.572207 Eh
Sum of electronic and thermal Free Energies -1827.632028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8112 -0.7901 0.0029 1.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1930 -113.3210 -102.1074 -7.4528 -0.0107 -0.0003

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