GENERAL INFO

Title: 000076454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -991.284067947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6602 -0.9388 0.9920 2.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3678 -82.4485 -96.6755 -2.8456 4.2786 3.1947

JOB |

Energies

Energy Value Units
SCF Done: -991.284078291 Eh
Zero-point correction 0.213483 Eh
Thermal correction to Energy 0.228209 Eh
Thermal correction to Enthalpy 0.229154 Eh
Thermal correction to Gibbs Free Energy 0.168318 Eh
Sum of electronic and zero-point Energies -991.070596 Eh
Sum of electronic and thermal Energies -991.055869 Eh
Sum of electronic and thermal Enthalpies -991.054925 Eh
Sum of electronic and thermal Free Energies -991.115760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6288 1.1605 0.7892 2.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7561 -82.4668 -96.0813 -3.9941 -2.9964 -4.6110

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