GENERAL INFO

Title: 000006793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3356
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: -1063.88144550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9600 -1.6187 1.2033 7.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8813 -82.5560 -102.8111 5.4439 7.0560 4.4212

JOB |

Energies

Energy Value Units
SCF Done: -1063.88144925 Eh
Zero-point correction 0.170961 Eh
Thermal correction to Energy 0.185163 Eh
Thermal correction to Enthalpy 0.186108 Eh
Thermal correction to Gibbs Free Energy 0.130236 Eh
Sum of electronic and zero-point Energies -1063.710488 Eh
Sum of electronic and thermal Energies -1063.696286 Eh
Sum of electronic and thermal Enthalpies -1063.695342 Eh
Sum of electronic and thermal Free Energies -1063.751213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9842 1.3697 1.3616 7.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6938 -82.7110 -103.3746 5.9968 -6.6278 -3.6194

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