GENERAL INFO

Title: 000070653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46890
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: -1102.16088342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0295 -4.5691 0.3097 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1828 -102.9641 -98.8904 -4.3766 -4.0711 2.9934

JOB |

Energies

Energy Value Units
SCF Done: -1102.16087685 Eh
Zero-point correction 0.189454 Eh
Thermal correction to Energy 0.205564 Eh
Thermal correction to Enthalpy 0.206508 Eh
Thermal correction to Gibbs Free Energy 0.142401 Eh
Sum of electronic and zero-point Energies -1101.971422 Eh
Sum of electronic and thermal Energies -1101.955313 Eh
Sum of electronic and thermal Enthalpies -1101.954369 Eh
Sum of electronic and thermal Free Energies -1102.018476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1272 -3.7002 -2.5846 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3792 -99.2072 -102.9669 5.9283 -0.8553 -3.4037

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