GENERAL INFO

Title: 000069468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -871.175240472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8059 2.0893 1.3107 3.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1321 -68.2487 -68.5685 7.3758 -8.5334 -0.1855

JOB |

Energies

Energy Value Units
SCF Done: -871.175232493 Eh
Zero-point correction 0.096259 Eh
Thermal correction to Energy 0.106198 Eh
Thermal correction to Enthalpy 0.107142 Eh
Thermal correction to Gibbs Free Energy 0.060074 Eh
Sum of electronic and zero-point Energies -871.078974 Eh
Sum of electronic and thermal Energies -871.069035 Eh
Sum of electronic and thermal Enthalpies -871.068091 Eh
Sum of electronic and thermal Free Energies -871.115159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7382 2.0414 1.5139 3.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6679 -68.2607 -69.0661 8.3836 -7.5564 -0.3230

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