GENERAL INFO

Title: 000080709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50467
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: -1687.13509732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4792 2.0769 0.0739 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3113 -110.8208 -132.8258 -3.8891 -22.9643 -0.7589

JOB |

Energies

Energy Value Units
SCF Done: -1687.13508762 Eh
Zero-point correction 0.180757 Eh
Thermal correction to Energy 0.200537 Eh
Thermal correction to Enthalpy 0.201481 Eh
Thermal correction to Gibbs Free Energy 0.131687 Eh
Sum of electronic and zero-point Energies -1686.954330 Eh
Sum of electronic and thermal Energies -1686.934551 Eh
Sum of electronic and thermal Enthalpies -1686.933607 Eh
Sum of electronic and thermal Free Energies -1687.003401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5001 2.0729 0.0422 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3447 -111.0683 -133.8297 -3.9271 -23.3083 -1.0615

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