GENERAL INFO

Title: 000035955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3 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: -1101.84865335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3469 -0.4413 3.0315 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3799 -105.5319 -105.1635 -4.0678 6.0785 6.6803

JOB |

Energies

Energy Value Units
SCF Done: -1101.84864325 Eh
Zero-point correction 0.174312 Eh
Thermal correction to Energy 0.189454 Eh
Thermal correction to Enthalpy 0.190398 Eh
Thermal correction to Gibbs Free Energy 0.131450 Eh
Sum of electronic and zero-point Energies -1101.674332 Eh
Sum of electronic and thermal Energies -1101.659190 Eh
Sum of electronic and thermal Enthalpies -1101.658245 Eh
Sum of electronic and thermal Free Energies -1101.717194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4432 -1.9090 2.2126 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0005 -110.2166 -99.2729 -7.4174 3.5984 3.1798

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