GENERAL INFO

Title: 000155122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 21 N 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: -1530.74667601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7374 0.7318 0.6813 1.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1878 -171.9799 -172.1651 -2.0183 -3.3580 0.1866

JOB |

Energies

Energy Value Units
SCF Done: -1530.74671899 Eh
Zero-point correction 0.399252 Eh
Thermal correction to Energy 0.423669 Eh
Thermal correction to Enthalpy 0.424613 Eh
Thermal correction to Gibbs Free Energy 0.342483 Eh
Sum of electronic and zero-point Energies -1530.347467 Eh
Sum of electronic and thermal Energies -1530.323050 Eh
Sum of electronic and thermal Enthalpies -1530.322106 Eh
Sum of electronic and thermal Free Energies -1530.404236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7516 0.8587 0.4896 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3399 -172.0364 -171.9945 -2.5363 -3.3662 0.1693

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