GENERAL INFO

Title: 000035637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 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: -1753.72977556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2856 1.1974 0.1217 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7595 -103.0742 -97.4613 2.4588 1.0603 -2.4192

JOB |

Energies

Energy Value Units
SCF Done: -1753.72973945 Eh
Zero-point correction 0.155042 Eh
Thermal correction to Energy 0.169223 Eh
Thermal correction to Enthalpy 0.170167 Eh
Thermal correction to Gibbs Free Energy 0.110577 Eh
Sum of electronic and zero-point Energies -1753.574698 Eh
Sum of electronic and thermal Energies -1753.560516 Eh
Sum of electronic and thermal Enthalpies -1753.559572 Eh
Sum of electronic and thermal Free Energies -1753.619162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3072 1.1012 -0.2263 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5129 -104.0085 -96.5944 2.8594 0.1174 -0.6534

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