GENERAL INFO

Title: 000261171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClN2OS
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: -1199.96423799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3123 6.1016 0.5950 6.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3730 -65.4950 -66.9936 9.5799 -3.4551 -0.8095

JOB |

Energies

Energy Value Units
SCF Done: -1199.96422436 Eh
Zero-point correction 0.134129 Eh
Thermal correction to Energy 0.144938 Eh
Thermal correction to Enthalpy 0.145882 Eh
Thermal correction to Gibbs Free Energy 0.096662 Eh
Sum of electronic and zero-point Energies -1199.830095 Eh
Sum of electronic and thermal Energies -1199.819287 Eh
Sum of electronic and thermal Enthalpies -1199.818343 Eh
Sum of electronic and thermal Free Energies -1199.867563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7486 6.0609 1.7732 6.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6419 -66.9461 -67.1111 12.5016 0.4164 -1.5890

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