GENERAL INFO

Title: 000055584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 2 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: -1126.28214291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -0.2490 2.9886 2.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9044 -99.3088 -119.2982 0.3067 -2.7452 -5.3407

JOB |

Energies

Energy Value Units
SCF Done: -1126.28205130 Eh
Zero-point correction 0.228035 Eh
Thermal correction to Energy 0.242850 Eh
Thermal correction to Enthalpy 0.243794 Eh
Thermal correction to Gibbs Free Energy 0.185148 Eh
Sum of electronic and zero-point Energies -1126.054016 Eh
Sum of electronic and thermal Energies -1126.039202 Eh
Sum of electronic and thermal Enthalpies -1126.038257 Eh
Sum of electronic and thermal Free Energies -1126.096904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -0.3824 -2.9728 2.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6544 -98.9406 -119.2928 -0.3219 -2.5835 4.1286

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