GENERAL INFO

Title: 000004379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 4 S 1
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: -1102.14362127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9131 -6.4371 -2.2166 7.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7682 -103.1964 -96.8646 2.8535 -5.7833 -5.8889

JOB |

Energies

Energy Value Units
SCF Done: -1102.14371590 Eh
Zero-point correction 0.189779 Eh
Thermal correction to Energy 0.205474 Eh
Thermal correction to Enthalpy 0.206418 Eh
Thermal correction to Gibbs Free Energy 0.144982 Eh
Sum of electronic and zero-point Energies -1101.953937 Eh
Sum of electronic and thermal Energies -1101.938242 Eh
Sum of electronic and thermal Enthalpies -1101.937298 Eh
Sum of electronic and thermal Free Energies -1101.998734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7051 -5.8856 -3.5880 7.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0795 -99.8741 -99.3739 2.6006 -5.9035 -6.2584

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