GENERAL INFO

Title: 000143770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 N 1 S 2
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: -1734.84794344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4848 1.0601 0.6025 3.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1553 -161.6136 -160.0740 -3.3620 -4.6794 10.0057

JOB |

Energies

Energy Value Units
SCF Done: -1734.84800545 Eh
Zero-point correction 0.304419 Eh
Thermal correction to Energy 0.325401 Eh
Thermal correction to Enthalpy 0.326345 Eh
Thermal correction to Gibbs Free Energy 0.253032 Eh
Sum of electronic and zero-point Energies -1734.543587 Eh
Sum of electronic and thermal Energies -1734.522605 Eh
Sum of electronic and thermal Enthalpies -1734.521660 Eh
Sum of electronic and thermal Free Energies -1734.594973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4392 1.3280 0.2031 3.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3731 -153.9627 -168.0123 -4.4878 -2.0542 7.0288

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