GENERAL INFO

Title: 000275018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4S
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: -1315.80898463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -0.4963 -1.0814 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8180 -119.1663 -132.7067 -3.7480 -8.2783 -9.1942

JOB |

Energies

Energy Value Units
SCF Done: -1315.80891312 Eh
Zero-point correction 0.258815 Eh
Thermal correction to Energy 0.278404 Eh
Thermal correction to Enthalpy 0.279349 Eh
Thermal correction to Gibbs Free Energy 0.208552 Eh
Sum of electronic and zero-point Energies -1315.550098 Eh
Sum of electronic and thermal Energies -1315.530509 Eh
Sum of electronic and thermal Enthalpies -1315.529564 Eh
Sum of electronic and thermal Free Energies -1315.600361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4537 0.9397 0.9503 1.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2250 -116.6236 -130.8169 5.8094 10.4650 -6.7496

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