GENERAL INFO

Title: 000060854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 4 O 1 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: -1963.55998388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4741 2.6863 0.5827 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3143 -180.1628 -180.7801 36.5078 1.3992 7.1569

JOB |

Energies

Energy Value Units
SCF Done: -1963.55994480 Eh
Zero-point correction 0.382814 Eh
Thermal correction to Energy 0.407214 Eh
Thermal correction to Enthalpy 0.408158 Eh
Thermal correction to Gibbs Free Energy 0.325691 Eh
Sum of electronic and zero-point Energies -1963.177131 Eh
Sum of electronic and thermal Energies -1963.152731 Eh
Sum of electronic and thermal Enthalpies -1963.151787 Eh
Sum of electronic and thermal Free Energies -1963.234254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 2.7096 0.4476 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0433 -178.4830 -181.4803 36.5582 -0.4254 7.2451

Report data Creative Commons License
This HTML file Creative Commons License