GENERAL INFO

Title: 000001570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 1 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: -721.034231141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5639 -0.8617 0.3155 4.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2411 -51.9858 -57.5153 2.6686 -0.1065 0.3600

JOB |

Energies

Energy Value Units
SCF Done: -721.034224093 Eh
Zero-point correction 0.091759 Eh
Thermal correction to Energy 0.098312 Eh
Thermal correction to Enthalpy 0.099256 Eh
Thermal correction to Gibbs Free Energy 0.060720 Eh
Sum of electronic and zero-point Energies -720.942465 Eh
Sum of electronic and thermal Energies -720.935912 Eh
Sum of electronic and thermal Enthalpies -720.934968 Eh
Sum of electronic and thermal Free Energies -720.973504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6526 0.1596 0.0089 4.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1023 -51.2125 -57.4819 2.3536 0.0055 0.0237

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