GENERAL INFO

Title: 000081974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -913.810435216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0349 -1.0361 -3.1951 5.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2530 -78.8673 -81.7729 -3.9995 -11.8375 -0.8272

JOB |

Energies

Energy Value Units
SCF Done: -913.810462909 Eh
Zero-point correction 0.175571 Eh
Thermal correction to Energy 0.189138 Eh
Thermal correction to Enthalpy 0.190082 Eh
Thermal correction to Gibbs Free Energy 0.134387 Eh
Sum of electronic and zero-point Energies -913.634892 Eh
Sum of electronic and thermal Energies -913.621325 Eh
Sum of electronic and thermal Enthalpies -913.620381 Eh
Sum of electronic and thermal Free Energies -913.676075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0010 1.2504 3.1606 5.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0076 -78.7439 -82.1196 4.6741 10.5574 -0.8470

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