GENERAL INFO

Title: 000283236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O2S
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: -1549.47989247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3701 -5.7228 -0.8449 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4880 -178.5306 -167.2980 8.0240 5.2238 -1.5931

JOB |

Energies

Energy Value Units
SCF Done: -1549.47988522 Eh
Zero-point correction 0.375937 Eh
Thermal correction to Energy 0.401283 Eh
Thermal correction to Enthalpy 0.402227 Eh
Thermal correction to Gibbs Free Energy 0.317830 Eh
Sum of electronic and zero-point Energies -1549.103948 Eh
Sum of electronic and thermal Energies -1549.078602 Eh
Sum of electronic and thermal Enthalpies -1549.077658 Eh
Sum of electronic and thermal Free Energies -1549.162055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1593 5.6372 -1.4884 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1621 -176.0688 -167.4313 8.5294 -6.0788 1.5461

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