GENERAL INFO

Title: 000087189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 1 O 3 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: -1345.28560658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5139 -0.0691 1.3439 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8008 -86.3505 -93.0813 -0.1947 9.6230 -0.2021

JOB |

Energies

Energy Value Units
SCF Done: -1345.28559210 Eh
Zero-point correction 0.109052 Eh
Thermal correction to Energy 0.122332 Eh
Thermal correction to Enthalpy 0.123276 Eh
Thermal correction to Gibbs Free Energy 0.066349 Eh
Sum of electronic and zero-point Energies -1345.176540 Eh
Sum of electronic and thermal Energies -1345.163260 Eh
Sum of electronic and thermal Enthalpies -1345.162316 Eh
Sum of electronic and thermal Free Energies -1345.219243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4757 -0.0592 1.3862 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7277 -86.3805 -93.5001 -0.4290 10.1864 -0.1449

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