GENERAL INFO

Title: 000265172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3S
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: -1202.45229274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 0.4594 -2.5957 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6497 -114.9989 -130.5323 -4.1574 -2.2849 -10.5552

JOB |

Energies

Energy Value Units
SCF Done: -1202.45226477 Eh
Zero-point correction 0.248570 Eh
Thermal correction to Energy 0.267029 Eh
Thermal correction to Enthalpy 0.267973 Eh
Thermal correction to Gibbs Free Energy 0.199170 Eh
Sum of electronic and zero-point Energies -1202.203695 Eh
Sum of electronic and thermal Energies -1202.185236 Eh
Sum of electronic and thermal Enthalpies -1202.184292 Eh
Sum of electronic and thermal Free Energies -1202.253095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 -0.1939 -2.6351 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5931 -117.3076 -128.6990 -2.9467 -1.8662 12.4911

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