GENERAL INFO

Title: 000071859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1542.70348147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2457 2.7801 3.2480 8.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3404 -109.3708 -108.1052 16.2054 5.2611 1.8245

JOB |

Energies

Energy Value Units
SCF Done: -1542.70343254 Eh
Zero-point correction 0.267692 Eh
Thermal correction to Energy 0.286641 Eh
Thermal correction to Enthalpy 0.287585 Eh
Thermal correction to Gibbs Free Energy 0.216797 Eh
Sum of electronic and zero-point Energies -1542.435741 Eh
Sum of electronic and thermal Energies -1542.416792 Eh
Sum of electronic and thermal Enthalpies -1542.415848 Eh
Sum of electronic and thermal Free Energies -1542.486635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5769 5.5217 2.1219 7.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2979 -102.8120 -109.7964 17.2176 -3.6293 2.5509

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