GENERAL INFO

Title: 000097180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1128.50518673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 0.3869 -5.6264 5.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0926 -108.6175 -128.2872 0.3859 -14.2993 0.2975

JOB |

Energies

Energy Value Units
SCF Done: -1128.50519708 Eh
Zero-point correction 0.269043 Eh
Thermal correction to Energy 0.286572 Eh
Thermal correction to Enthalpy 0.287516 Eh
Thermal correction to Gibbs Free Energy 0.218842 Eh
Sum of electronic and zero-point Energies -1128.236154 Eh
Sum of electronic and thermal Energies -1128.218625 Eh
Sum of electronic and thermal Enthalpies -1128.217681 Eh
Sum of electronic and thermal Free Energies -1128.286355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 -0.5598 -5.6124 5.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4650 -108.6399 -127.4542 0.8262 13.7889 -0.7640

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