GENERAL INFO

Title: 000006790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1063.88664252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5177 1.3398 1.1211 7.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3622 -79.6727 -103.0733 10.3935 -7.4586 -3.2259

JOB |

Energies

Energy Value Units
SCF Done: -1063.88665663 Eh
Zero-point correction 0.171619 Eh
Thermal correction to Energy 0.185617 Eh
Thermal correction to Enthalpy 0.186561 Eh
Thermal correction to Gibbs Free Energy 0.131165 Eh
Sum of electronic and zero-point Energies -1063.715037 Eh
Sum of electronic and thermal Energies -1063.701040 Eh
Sum of electronic and thermal Enthalpies -1063.700096 Eh
Sum of electronic and thermal Free Energies -1063.755492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5211 -1.1108 1.3296 7.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6114 -80.2846 -103.6456 10.5608 6.8761 2.4443

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