GENERAL INFO

Title: 000133842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1143.76065989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2633 1.4843 2.4043 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9716 -93.9064 -109.9530 -3.9927 -5.9490 6.1014

JOB |

Energies

Energy Value Units
SCF Done: -1143.76077220 Eh
Zero-point correction 0.248972 Eh
Thermal correction to Energy 0.266678 Eh
Thermal correction to Enthalpy 0.267622 Eh
Thermal correction to Gibbs Free Energy 0.198724 Eh
Sum of electronic and zero-point Energies -1143.511800 Eh
Sum of electronic and thermal Energies -1143.494094 Eh
Sum of electronic and thermal Enthalpies -1143.493150 Eh
Sum of electronic and thermal Free Energies -1143.562048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 1.8781 -2.1843 3.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7625 -91.8266 -112.2494 4.0649 -4.7157 -3.1914

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