GENERAL INFO

Title: 000080397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50698
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: -1687.13329216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 6.4035 0.0856 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7678 -109.3693 -132.1935 -4.1859 20.7681 1.2948

JOB |

Energies

Energy Value Units
SCF Done: -1687.13328923 Eh
Zero-point correction 0.180613 Eh
Thermal correction to Energy 0.200446 Eh
Thermal correction to Enthalpy 0.201390 Eh
Thermal correction to Gibbs Free Energy 0.131521 Eh
Sum of electronic and zero-point Energies -1686.952676 Eh
Sum of electronic and thermal Energies -1686.932843 Eh
Sum of electronic and thermal Enthalpies -1686.931899 Eh
Sum of electronic and thermal Free Energies -1687.001768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4206 6.4048 0.0273 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5423 -107.1422 -133.4541 -3.9614 21.2058 1.1331

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