GENERAL INFO

Title: 000147445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 5 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: -1311.09644675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3624 -6.7085 1.4327 8.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3566 -131.4639 -124.9508 -14.8424 -11.3654 1.2155

JOB |

Energies

Energy Value Units
SCF Done: -1311.09644576 Eh
Zero-point correction 0.185764 Eh
Thermal correction to Energy 0.202917 Eh
Thermal correction to Enthalpy 0.203861 Eh
Thermal correction to Gibbs Free Energy 0.139583 Eh
Sum of electronic and zero-point Energies -1310.910681 Eh
Sum of electronic and thermal Energies -1310.893529 Eh
Sum of electronic and thermal Enthalpies -1310.892585 Eh
Sum of electronic and thermal Free Energies -1310.956862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3330 -6.7224 1.4562 8.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0765 -131.1125 -125.2211 -17.3527 -10.8930 1.1374

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