GENERAL INFO

Title: 000225281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22S
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: -1400.55753095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9390 0.2614 -1.4993 1.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6505 -150.0362 -165.4225 -1.0224 2.8310 4.2591

JOB |

Energies

Energy Value Units
SCF Done: -1400.55757889 Eh
Zero-point correction 0.392296 Eh
Thermal correction to Energy 0.415961 Eh
Thermal correction to Enthalpy 0.416905 Eh
Thermal correction to Gibbs Free Energy 0.336590 Eh
Sum of electronic and zero-point Energies -1400.165283 Eh
Sum of electronic and thermal Energies -1400.141618 Eh
Sum of electronic and thermal Enthalpies -1400.140674 Eh
Sum of electronic and thermal Free Energies -1400.220989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8567 0.0345 1.5693 1.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9781 -149.3412 -165.7167 0.4912 -3.6779 2.5340

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