GENERAL INFO

Title: 000035015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 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: -1462.63658505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4481 -1.3629 0.0354 5.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2343 -94.8797 -110.9593 -4.2258 0.6529 0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1462.63659259 Eh
Zero-point correction 0.177951 Eh
Thermal correction to Energy 0.192524 Eh
Thermal correction to Enthalpy 0.193468 Eh
Thermal correction to Gibbs Free Energy 0.134686 Eh
Sum of electronic and zero-point Energies -1462.458642 Eh
Sum of electronic and thermal Energies -1462.444069 Eh
Sum of electronic and thermal Enthalpies -1462.443124 Eh
Sum of electronic and thermal Free Energies -1462.501907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4971 1.1504 0.0000 5.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2091 -94.7317 -110.9523 3.1423 0.0040 -0.0005

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