GENERAL INFO

Title: 000035325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1349.66639522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5323 7.0610 0.0082 7.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6290 -93.1259 -91.8387 -3.9915 -0.0231 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1349.66640572 Eh
Zero-point correction 0.181647 Eh
Thermal correction to Energy 0.196208 Eh
Thermal correction to Enthalpy 0.197153 Eh
Thermal correction to Gibbs Free Energy 0.137351 Eh
Sum of electronic and zero-point Energies -1349.484759 Eh
Sum of electronic and thermal Energies -1349.470197 Eh
Sum of electronic and thermal Enthalpies -1349.469253 Eh
Sum of electronic and thermal Free Energies -1349.529055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2443 6.2950 -0.0074 7.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6691 -86.1060 -91.8383 4.9748 -0.0218 -0.0125

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