GENERAL INFO

Title: 000021307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1067.38650882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7354 3.0395 -2.2731 4.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1787 -98.0410 -103.1688 -5.7528 3.6854 -3.7683

JOB |

Energies

Energy Value Units
SCF Done: -1067.38657663 Eh
Zero-point correction 0.226059 Eh
Thermal correction to Energy 0.241194 Eh
Thermal correction to Enthalpy 0.242138 Eh
Thermal correction to Gibbs Free Energy 0.182177 Eh
Sum of electronic and zero-point Energies -1067.160518 Eh
Sum of electronic and thermal Energies -1067.145383 Eh
Sum of electronic and thermal Enthalpies -1067.144439 Eh
Sum of electronic and thermal Free Energies -1067.204399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 -3.5233 1.5380 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5951 -96.7501 -104.8492 6.0688 -1.1220 -1.9126

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