GENERAL INFO

Title: 000094849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61471
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: -871.177007726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9160 0.2748 -0.9742 6.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1813 -66.3277 -69.6737 -4.2811 -6.7580 2.6958

JOB |

Energies

Energy Value Units
SCF Done: -871.177004366 Eh
Zero-point correction 0.096094 Eh
Thermal correction to Energy 0.106148 Eh
Thermal correction to Enthalpy 0.107092 Eh
Thermal correction to Gibbs Free Energy 0.059915 Eh
Sum of electronic and zero-point Energies -871.080910 Eh
Sum of electronic and thermal Energies -871.070857 Eh
Sum of electronic and thermal Enthalpies -871.069912 Eh
Sum of electronic and thermal Free Energies -871.117090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8649 0.4084 1.2080 6.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1673 -65.5402 -70.7432 4.9883 -5.8049 -2.5172

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