GENERAL INFO

Title: 000143657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 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: -1053.49941210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2281 0.8035 -1.3320 1.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9549 -100.4130 -110.6299 5.7055 -2.5428 1.3504

JOB |

Energies

Energy Value Units
SCF Done: -1053.49941801 Eh
Zero-point correction 0.267291 Eh
Thermal correction to Energy 0.283285 Eh
Thermal correction to Enthalpy 0.284229 Eh
Thermal correction to Gibbs Free Energy 0.220081 Eh
Sum of electronic and zero-point Energies -1053.232127 Eh
Sum of electronic and thermal Energies -1053.216133 Eh
Sum of electronic and thermal Enthalpies -1053.215189 Eh
Sum of electronic and thermal Free Energies -1053.279337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3011 -0.1497 1.4872 1.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3263 -101.2464 -110.0718 -3.9544 4.5274 -2.9661

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