GENERAL INFO

Title: 000277704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4S
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: -1099.81710127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6897 -0.3020 0.1404 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0784 -105.3470 -94.9875 24.7439 -13.0076 6.1838

JOB |

Energies

Energy Value Units
SCF Done: -1099.81713161 Eh
Zero-point correction 0.148622 Eh
Thermal correction to Energy 0.161666 Eh
Thermal correction to Enthalpy 0.162610 Eh
Thermal correction to Gibbs Free Energy 0.107481 Eh
Sum of electronic and zero-point Energies -1099.668510 Eh
Sum of electronic and thermal Energies -1099.655466 Eh
Sum of electronic and thermal Enthalpies -1099.654522 Eh
Sum of electronic and thermal Free Energies -1099.709650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7017 -0.2142 0.0099 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3405 -96.4037 -92.1201 29.7241 -0.6091 0.3226

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