GENERAL INFO

Title: 000133753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2 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: -913.975863666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1872 0.3097 0.0803 0.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2033 -76.9301 -81.4074 -6.6807 1.6830 -0.8731

JOB |

Energies

Energy Value Units
SCF Done: -913.975861213 Eh
Zero-point correction 0.178456 Eh
Thermal correction to Energy 0.191849 Eh
Thermal correction to Enthalpy 0.192793 Eh
Thermal correction to Gibbs Free Energy 0.137942 Eh
Sum of electronic and zero-point Energies -913.797405 Eh
Sum of electronic and thermal Energies -913.784013 Eh
Sum of electronic and thermal Enthalpies -913.783068 Eh
Sum of electronic and thermal Free Energies -913.837919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1746 -0.3216 0.0595 0.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7657 -76.4356 -81.2819 -7.0970 -2.0285 1.2198

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