GENERAL INFO

Title: 000132919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1181.80750787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 5.0003 3.4223 6.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2904 -107.4636 -119.6800 -7.3399 -5.6152 -2.5321

JOB |

Energies

Energy Value Units
SCF Done: -1181.80745661 Eh
Zero-point correction 0.254788 Eh
Thermal correction to Energy 0.271734 Eh
Thermal correction to Enthalpy 0.272678 Eh
Thermal correction to Gibbs Free Energy 0.208987 Eh
Sum of electronic and zero-point Energies -1181.552668 Eh
Sum of electronic and thermal Energies -1181.535723 Eh
Sum of electronic and thermal Enthalpies -1181.534779 Eh
Sum of electronic and thermal Free Energies -1181.598469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5224 4.8988 3.5294 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3726 -107.0056 -118.2098 -5.7898 -5.9323 -1.0752

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