GENERAL INFO

Title: 000110248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 7 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: -1385.30280991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3180 -1.3199 1.2422 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9110 -103.3439 -131.7517 6.0461 -7.3535 -2.8487

JOB |

Energies

Energy Value Units
SCF Done: -1385.30282885 Eh
Zero-point correction 0.181244 Eh
Thermal correction to Energy 0.199715 Eh
Thermal correction to Enthalpy 0.200659 Eh
Thermal correction to Gibbs Free Energy 0.134376 Eh
Sum of electronic and zero-point Energies -1385.121585 Eh
Sum of electronic and thermal Energies -1385.103114 Eh
Sum of electronic and thermal Enthalpies -1385.102170 Eh
Sum of electronic and thermal Free Energies -1385.168453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2996 -1.1813 1.4048 2.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6782 -103.3027 -132.0223 4.8738 -6.9890 -4.5064

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