GENERAL INFO

Title: 000080940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -874.723945867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2011 0.4082 0.9442 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1155 -69.0181 -75.9924 -1.4486 4.7410 -0.7793

JOB |

Energies

Energy Value Units
SCF Done: -874.723971403 Eh
Zero-point correction 0.150156 Eh
Thermal correction to Energy 0.161812 Eh
Thermal correction to Enthalpy 0.162756 Eh
Thermal correction to Gibbs Free Energy 0.109698 Eh
Sum of electronic and zero-point Energies -874.573815 Eh
Sum of electronic and thermal Energies -874.562159 Eh
Sum of electronic and thermal Enthalpies -874.561215 Eh
Sum of electronic and thermal Free Energies -874.614274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 -0.6142 -0.7851 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6480 -69.8305 -75.7896 0.6806 -4.8078 -2.1858

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