GENERAL INFO

Title: 000214954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClN2S
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: -1778.92080057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2664 1.7300 0.0028 1.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8329 -161.4309 -152.0841 -0.3326 3.2653 -6.5997

JOB |

Energies

Energy Value Units
SCF Done: -1778.92082055 Eh
Zero-point correction 0.364656 Eh
Thermal correction to Energy 0.387331 Eh
Thermal correction to Enthalpy 0.388276 Eh
Thermal correction to Gibbs Free Energy 0.311007 Eh
Sum of electronic and zero-point Energies -1778.556165 Eh
Sum of electronic and thermal Energies -1778.533489 Eh
Sum of electronic and thermal Enthalpies -1778.532545 Eh
Sum of electronic and thermal Free Energies -1778.609814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1604 1.2995 0.1615 1.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7262 -163.5817 -150.9947 2.4521 6.0776 2.8012

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