GENERAL INFO

Title: 000158932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96776
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: -1310.37799261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6306 0.8823 1.3821 1.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5990 -106.5721 -111.1965 -2.8972 -5.9026 -6.9734

JOB |

Energies

Energy Value Units
SCF Done: -1310.37796190 Eh
Zero-point correction 0.187803 Eh
Thermal correction to Energy 0.207297 Eh
Thermal correction to Enthalpy 0.208241 Eh
Thermal correction to Gibbs Free Energy 0.137321 Eh
Sum of electronic and zero-point Energies -1310.190159 Eh
Sum of electronic and thermal Energies -1310.170665 Eh
Sum of electronic and thermal Enthalpies -1310.169721 Eh
Sum of electronic and thermal Free Energies -1310.240641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4861 1.2792 1.1013 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3456 -109.5517 -109.1982 4.8219 3.9337 -7.9192

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