GENERAL INFO

Title: 000066819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1028.20886098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9525 1.3634 1.2780 7.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5673 -85.4380 -96.8220 2.3322 8.3727 -3.2991

JOB |

Energies

Energy Value Units
SCF Done: -1028.20885319 Eh
Zero-point correction 0.207569 Eh
Thermal correction to Energy 0.223631 Eh
Thermal correction to Enthalpy 0.224575 Eh
Thermal correction to Gibbs Free Energy 0.163938 Eh
Sum of electronic and zero-point Energies -1028.001284 Eh
Sum of electronic and thermal Energies -1027.985222 Eh
Sum of electronic and thermal Enthalpies -1027.984278 Eh
Sum of electronic and thermal Free Energies -1028.044915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9719 1.1147 1.4070 7.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3589 -84.9885 -97.2105 1.1764 8.2854 -2.9323

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