GENERAL INFO

Title: 000289102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO2S2
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: -1270.28759087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2343 -2.0685 -0.0476 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5649 -92.7467 -84.6792 -6.3544 -0.3698 -0.0736

JOB |

Energies

Energy Value Units
SCF Done: -1270.28759721 Eh
Zero-point correction 0.108928 Eh
Thermal correction to Energy 0.118491 Eh
Thermal correction to Enthalpy 0.119435 Eh
Thermal correction to Gibbs Free Energy 0.072832 Eh
Sum of electronic and zero-point Energies -1270.178669 Eh
Sum of electronic and thermal Energies -1270.169106 Eh
Sum of electronic and thermal Enthalpies -1270.168162 Eh
Sum of electronic and thermal Free Energies -1270.214765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 -2.0226 0.0013 2.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2100 -89.7053 -84.6828 8.4622 0.0011 -0.0041

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