GENERAL INFO

Title: 000293860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14OS
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: -1052.24460921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 4.3787 0.9866 4.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2957 -116.8311 -107.7645 -0.0598 -0.0175 -9.7064

JOB |

Energies

Energy Value Units
SCF Done: -1052.24453020 Eh
Zero-point correction 0.244036 Eh
Thermal correction to Energy 0.259257 Eh
Thermal correction to Enthalpy 0.260201 Eh
Thermal correction to Gibbs Free Energy 0.198710 Eh
Sum of electronic and zero-point Energies -1052.000494 Eh
Sum of electronic and thermal Energies -1051.985273 Eh
Sum of electronic and thermal Enthalpies -1051.984329 Eh
Sum of electronic and thermal Free Energies -1052.045821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -4.0987 1.8303 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2971 -111.8902 -111.5536 -0.0016 -0.0074 10.1694

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