GENERAL INFO

Title: 000108718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1310.35826730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9442 3.2088 2.0824 4.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5642 -119.9214 -113.1297 -8.5885 9.7742 -2.0245

JOB |

Energies

Energy Value Units
SCF Done: -1310.35827081 Eh
Zero-point correction 0.189754 Eh
Thermal correction to Energy 0.209363 Eh
Thermal correction to Enthalpy 0.210307 Eh
Thermal correction to Gibbs Free Energy 0.139883 Eh
Sum of electronic and zero-point Energies -1310.168517 Eh
Sum of electronic and thermal Energies -1310.148908 Eh
Sum of electronic and thermal Enthalpies -1310.147964 Eh
Sum of electronic and thermal Free Energies -1310.218388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9765 -2.7198 2.6534 4.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1665 -119.3516 -115.0747 -9.7988 -7.9481 3.1259

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