GENERAL INFO

Title: 000108720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 1 N 5 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: -1599.98553796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4495 4.1149 2.7936 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6908 -131.7596 -128.4738 16.1024 2.3582 -2.5205

JOB |

Energies

Energy Value Units
SCF Done: -1599.98544666 Eh
Zero-point correction 0.317011 Eh
Thermal correction to Energy 0.337852 Eh
Thermal correction to Enthalpy 0.338796 Eh
Thermal correction to Gibbs Free Energy 0.265461 Eh
Sum of electronic and zero-point Energies -1599.668435 Eh
Sum of electronic and thermal Energies -1599.647595 Eh
Sum of electronic and thermal Enthalpies -1599.646651 Eh
Sum of electronic and thermal Free Energies -1599.719986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7786 4.4205 1.8641 5.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6202 -127.1707 -127.2536 15.8673 -1.3609 -0.6412

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