GENERAL INFO

Title: 000276682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O4S
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: -1313.24772502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5628 -3.3151 -6.1164 7.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9109 -132.5158 -137.4506 4.7896 -12.9060 -0.2027

JOB |

Energies

Energy Value Units
SCF Done: -1313.24771567 Eh
Zero-point correction 0.215638 Eh
Thermal correction to Energy 0.233417 Eh
Thermal correction to Enthalpy 0.234362 Eh
Thermal correction to Gibbs Free Energy 0.168495 Eh
Sum of electronic and zero-point Energies -1313.032078 Eh
Sum of electronic and thermal Energies -1313.014298 Eh
Sum of electronic and thermal Enthalpies -1313.013354 Eh
Sum of electronic and thermal Free Energies -1313.079221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3896 -5.6185 -4.2058 7.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8236 -132.1843 -135.8501 1.4181 -13.6996 -1.9407

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