GENERAL INFO

Title: 000008338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 6 S 2
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: -1687.13718331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6977 2.3182 2.5510 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3429 -103.1329 -133.3946 -4.0795 1.1476 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -1687.13719763 Eh
Zero-point correction 0.181493 Eh
Thermal correction to Energy 0.200666 Eh
Thermal correction to Enthalpy 0.201610 Eh
Thermal correction to Gibbs Free Energy 0.134229 Eh
Sum of electronic and zero-point Energies -1686.955705 Eh
Sum of electronic and thermal Energies -1686.936531 Eh
Sum of electronic and thermal Enthalpies -1686.935587 Eh
Sum of electronic and thermal Free Energies -1687.002969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6517 2.3801 2.5240 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5626 -102.8938 -133.7075 -2.9919 1.2203 -0.6258

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