GENERAL INFO

Title: 000284523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2S
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: -1245.08383222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 6.7586 0.0115 6.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7979 -151.6773 -128.6550 -0.0126 5.9224 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -1245.08381846 Eh
Zero-point correction 0.332324 Eh
Thermal correction to Energy 0.352153 Eh
Thermal correction to Enthalpy 0.353097 Eh
Thermal correction to Gibbs Free Energy 0.280208 Eh
Sum of electronic and zero-point Energies -1244.751495 Eh
Sum of electronic and thermal Energies -1244.731665 Eh
Sum of electronic and thermal Enthalpies -1244.730721 Eh
Sum of electronic and thermal Free Energies -1244.803610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -6.7585 -0.0058 6.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0237 -149.5815 -128.4298 0.0075 -6.1213 -0.0077

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