GENERAL INFO

Title: 000127538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 3 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: -1201.23751090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5438 -2.2169 6.0544 6.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5270 -108.2265 -131.2098 -0.0869 -10.1595 2.2580

JOB |

Energies

Energy Value Units
SCF Done: -1201.23750839 Eh
Zero-point correction 0.229369 Eh
Thermal correction to Energy 0.245768 Eh
Thermal correction to Enthalpy 0.246712 Eh
Thermal correction to Gibbs Free Energy 0.185386 Eh
Sum of electronic and zero-point Energies -1201.008139 Eh
Sum of electronic and thermal Energies -1200.991741 Eh
Sum of electronic and thermal Enthalpies -1200.990796 Eh
Sum of electronic and thermal Free Energies -1201.052122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3189 3.9696 -5.1436 6.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1636 -110.7180 -126.2620 -3.6137 10.7407 7.3616

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