GENERAL INFO

Title: 000148169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 Cl 2 N 3 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: -2448.32472349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3489 -2.8978 0.2721 4.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0472 -205.3872 -206.5716 14.0528 -8.5766 -10.1253

JOB |

Energies

Energy Value Units
SCF Done: -2448.32469185 Eh
Zero-point correction 0.442798 Eh
Thermal correction to Energy 0.471804 Eh
Thermal correction to Enthalpy 0.472748 Eh
Thermal correction to Gibbs Free Energy 0.375997 Eh
Sum of electronic and zero-point Energies -2447.881894 Eh
Sum of electronic and thermal Energies -2447.852888 Eh
Sum of electronic and thermal Enthalpies -2447.851944 Eh
Sum of electronic and thermal Free Energies -2447.948694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6316 -2.5172 0.3906 4.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3313 -208.6402 -198.4051 10.6403 -8.2797 -11.5738

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