GENERAL INFO

Title: 000008408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8734
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: -1063.88445211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4351 2.2830 -1.4374 6.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3363 -84.4437 -102.4539 6.0172 9.4329 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1063.88446251 Eh
Zero-point correction 0.170915 Eh
Thermal correction to Energy 0.185176 Eh
Thermal correction to Enthalpy 0.186120 Eh
Thermal correction to Gibbs Free Energy 0.129468 Eh
Sum of electronic and zero-point Energies -1063.713547 Eh
Sum of electronic and thermal Energies -1063.699286 Eh
Sum of electronic and thermal Enthalpies -1063.698342 Eh
Sum of electronic and thermal Free Energies -1063.754994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4970 -2.0777 1.4689 6.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5799 -84.8577 -102.8327 -6.5035 -9.0851 0.1538

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