GENERAL INFO

Title: 000035946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24095
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: -1101.85822851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1808 -0.3283 -3.0648 5.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1885 -110.5341 -99.6816 5.0749 -1.9486 -7.5209

JOB |

Energies

Energy Value Units
SCF Done: -1101.85826158 Eh
Zero-point correction 0.174518 Eh
Thermal correction to Energy 0.189629 Eh
Thermal correction to Enthalpy 0.190573 Eh
Thermal correction to Gibbs Free Energy 0.131855 Eh
Sum of electronic and zero-point Energies -1101.683744 Eh
Sum of electronic and thermal Energies -1101.668633 Eh
Sum of electronic and thermal Enthalpies -1101.667688 Eh
Sum of electronic and thermal Free Energies -1101.726407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2278 -0.2745 3.0054 5.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9900 -110.6229 -98.6014 -5.4560 -2.2455 6.3181

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