GENERAL INFO

Title: 000083087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -760.321667261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -3.0009 0.4019 3.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5175 -58.9455 -63.6937 9.3279 -0.8558 -0.3115

JOB |

Energies

Energy Value Units
SCF Done: -760.321671107 Eh
Zero-point correction 0.118829 Eh
Thermal correction to Energy 0.127865 Eh
Thermal correction to Enthalpy 0.128809 Eh
Thermal correction to Gibbs Free Energy 0.083620 Eh
Sum of electronic and zero-point Energies -760.202842 Eh
Sum of electronic and thermal Energies -760.193806 Eh
Sum of electronic and thermal Enthalpies -760.192862 Eh
Sum of electronic and thermal Free Energies -760.238051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1276 -3.0385 -0.0226 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4804 -59.2165 -63.7037 -10.1907 -0.0610 -0.0087

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