GENERAL INFO

Title: 000115347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -838.807619017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7329 -2.0112 -1.2579 2.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1178 -66.4239 -79.9487 6.3969 -1.2234 3.6902

JOB |

Energies

Energy Value Units
SCF Done: -838.807613258 Eh
Zero-point correction 0.174851 Eh
Thermal correction to Energy 0.187021 Eh
Thermal correction to Enthalpy 0.187965 Eh
Thermal correction to Gibbs Free Energy 0.134252 Eh
Sum of electronic and zero-point Energies -838.632762 Eh
Sum of electronic and thermal Energies -838.620593 Eh
Sum of electronic and thermal Enthalpies -838.619648 Eh
Sum of electronic and thermal Free Energies -838.673362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 0.6588 2.2863 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5982 -75.9994 -70.3679 -6.2863 -3.6138 6.8952

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