GENERAL INFO

Title: 000035540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 5 S 4
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: -2674.96800662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8193 3.4193 1.1857 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7103 -153.6895 -159.4684 -5.3131 -14.6549 13.9103

JOB |

Energies

Energy Value Units
SCF Done: -2674.96791993 Eh
Zero-point correction 0.211515 Eh
Thermal correction to Energy 0.233094 Eh
Thermal correction to Enthalpy 0.234038 Eh
Thermal correction to Gibbs Free Energy 0.158438 Eh
Sum of electronic and zero-point Energies -2674.756405 Eh
Sum of electronic and thermal Energies -2674.734826 Eh
Sum of electronic and thermal Enthalpies -2674.733882 Eh
Sum of electronic and thermal Free Energies -2674.809482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5885 -0.0704 -0.0116 4.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6846 -159.1487 -141.9970 -0.1997 0.0225 21.0117

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