GENERAL INFO

Title: 000241599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146375
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: -1024.60933352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6075 2.7132 1.2398 3.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5666 -75.8627 -93.1377 9.0359 -7.0392 -4.9854

JOB |

Energies

Energy Value Units
SCF Done: -1024.60930956 Eh
Zero-point correction 0.142708 Eh
Thermal correction to Energy 0.155114 Eh
Thermal correction to Enthalpy 0.156058 Eh
Thermal correction to Gibbs Free Energy 0.103789 Eh
Sum of electronic and zero-point Energies -1024.466602 Eh
Sum of electronic and thermal Energies -1024.454196 Eh
Sum of electronic and thermal Enthalpies -1024.453251 Eh
Sum of electronic and thermal Free Energies -1024.505521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7181 2.5821 1.3652 3.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1762 -76.5527 -93.8518 11.4182 -6.7282 -3.9135

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