GENERAL INFO

Title: 000158190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -799.559508473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1420 -3.2834 -0.0376 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9479 -71.5641 -66.5526 5.8637 -0.3429 0.0596

JOB |

Energies

Energy Value Units
SCF Done: -799.559517497 Eh
Zero-point correction 0.148586 Eh
Thermal correction to Energy 0.158247 Eh
Thermal correction to Enthalpy 0.159191 Eh
Thermal correction to Gibbs Free Energy 0.113528 Eh
Sum of electronic and zero-point Energies -799.410932 Eh
Sum of electronic and thermal Energies -799.401270 Eh
Sum of electronic and thermal Enthalpies -799.400326 Eh
Sum of electronic and thermal Free Energies -799.445989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 -3.4148 -0.0426 3.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8527 -73.6892 -66.5504 4.8549 -0.3834 0.0938

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