GENERAL INFO

Title: 000099971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3 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: -990.334259502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1680 -2.6642 -0.6604 2.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4009 -92.1311 -90.6547 -8.8044 -3.8409 -6.6775

JOB |

Energies

Energy Value Units
SCF Done: -990.334233393 Eh
Zero-point correction 0.204469 Eh
Thermal correction to Energy 0.218834 Eh
Thermal correction to Enthalpy 0.219778 Eh
Thermal correction to Gibbs Free Energy 0.163658 Eh
Sum of electronic and zero-point Energies -990.129764 Eh
Sum of electronic and thermal Energies -990.115399 Eh
Sum of electronic and thermal Enthalpies -990.114455 Eh
Sum of electronic and thermal Free Energies -990.170575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -2.6897 -0.4835 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7997 -93.7833 -89.8602 -9.7027 -3.3045 -6.8275

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