GENERAL INFO

Title: 000142026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -837.616715732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4975 3.3512 -0.2147 5.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0889 -72.3424 -73.8267 -2.7007 -0.3381 -1.0682

JOB |

Energies

Energy Value Units
SCF Done: -837.616722769 Eh
Zero-point correction 0.152434 Eh
Thermal correction to Energy 0.162977 Eh
Thermal correction to Enthalpy 0.163922 Eh
Thermal correction to Gibbs Free Energy 0.116242 Eh
Sum of electronic and zero-point Energies -837.464289 Eh
Sum of electronic and thermal Energies -837.453745 Eh
Sum of electronic and thermal Enthalpies -837.452801 Eh
Sum of electronic and thermal Free Energies -837.500481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3256 1.7616 -0.2010 5.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4015 -69.7103 -74.0247 1.4784 -0.7994 0.8407

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