GENERAL INFO

Title: 000126906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -950.903348845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5666 2.9365 -2.8864 4.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3679 -78.8880 -82.2910 -18.5822 -3.1040 1.8000

JOB |

Energies

Energy Value Units
SCF Done: -950.903333270 Eh
Zero-point correction 0.174523 Eh
Thermal correction to Energy 0.187461 Eh
Thermal correction to Enthalpy 0.188405 Eh
Thermal correction to Gibbs Free Energy 0.135987 Eh
Sum of electronic and zero-point Energies -950.728810 Eh
Sum of electronic and thermal Energies -950.715872 Eh
Sum of electronic and thermal Enthalpies -950.714928 Eh
Sum of electronic and thermal Free Energies -950.767346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5161 3.0011 -2.8290 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9273 -78.0315 -81.5337 -17.7880 -3.6754 2.0644

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