GENERAL INFO

Title: 000243507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3S
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: -1024.77925027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7231 2.1608 -0.0074 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8777 -88.4550 -89.6182 -10.9972 0.0232 -0.0471

JOB |

Energies

Energy Value Units
SCF Done: -1024.77924444 Eh
Zero-point correction 0.144947 Eh
Thermal correction to Energy 0.157184 Eh
Thermal correction to Enthalpy 0.158128 Eh
Thermal correction to Gibbs Free Energy 0.104031 Eh
Sum of electronic and zero-point Energies -1024.634298 Eh
Sum of electronic and thermal Energies -1024.622060 Eh
Sum of electronic and thermal Enthalpies -1024.621116 Eh
Sum of electronic and thermal Free Energies -1024.675213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6729 2.1770 0.0052 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2419 -88.3521 -89.6185 -10.1693 -0.0355 -0.0467

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