GENERAL INFO

Title: 000065740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 7 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: -1762.28790704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4016 -8.6072 -0.2483 8.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0178 -115.3990 -138.0328 -6.1736 -15.4211 -2.5606

JOB |

Energies

Energy Value Units
SCF Done: -1762.28793645 Eh
Zero-point correction 0.186071 Eh
Thermal correction to Energy 0.206248 Eh
Thermal correction to Enthalpy 0.207192 Eh
Thermal correction to Gibbs Free Energy 0.137550 Eh
Sum of electronic and zero-point Energies -1762.101865 Eh
Sum of electronic and thermal Energies -1762.081689 Eh
Sum of electronic and thermal Enthalpies -1762.080744 Eh
Sum of electronic and thermal Free Energies -1762.150387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1950 8.8591 -0.0451 8.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0482 -110.1827 -139.1035 -5.5025 15.2918 0.9522

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