GENERAL INFO

Title: 000252309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4S
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: -1276.54700977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2389 1.9179 -0.2537 2.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3626 -130.2007 -120.0695 -21.0502 -3.0781 8.3202

JOB |

Energies

Energy Value Units
SCF Done: -1276.54699098 Eh
Zero-point correction 0.233640 Eh
Thermal correction to Energy 0.251497 Eh
Thermal correction to Enthalpy 0.252441 Eh
Thermal correction to Gibbs Free Energy 0.186194 Eh
Sum of electronic and zero-point Energies -1276.313351 Eh
Sum of electronic and thermal Energies -1276.295494 Eh
Sum of electronic and thermal Enthalpies -1276.294550 Eh
Sum of electronic and thermal Free Energies -1276.360797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 -1.8526 -0.1134 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6898 -128.9966 -119.6069 -23.7892 2.1955 -7.4414

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