GENERAL INFO

Title: 000097183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 3 O 2 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: -1485.08200990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3629 -0.5476 1.5380 2.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1183 -115.8444 -96.8637 -3.9552 3.4196 0.1563

JOB |

Energies

Energy Value Units
SCF Done: -1485.08202719 Eh
Zero-point correction 0.226763 Eh
Thermal correction to Energy 0.242839 Eh
Thermal correction to Enthalpy 0.243783 Eh
Thermal correction to Gibbs Free Energy 0.180075 Eh
Sum of electronic and zero-point Energies -1484.855265 Eh
Sum of electronic and thermal Energies -1484.839189 Eh
Sum of electronic and thermal Enthalpies -1484.838244 Eh
Sum of electronic and thermal Free Energies -1484.901952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3247 -0.4145 1.6350 2.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1794 -114.8568 -97.2592 -2.6949 4.2064 3.1395

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