GENERAL INFO

Title: 000128677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67613
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: -1181.78614265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0180 -0.3999 0.1325 2.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9607 -96.4609 -116.5886 17.2061 -1.4515 -2.0925

JOB |

Energies

Energy Value Units
SCF Done: -1181.78615411 Eh
Zero-point correction 0.255847 Eh
Thermal correction to Energy 0.274311 Eh
Thermal correction to Enthalpy 0.275255 Eh
Thermal correction to Gibbs Free Energy 0.208439 Eh
Sum of electronic and zero-point Energies -1181.530307 Eh
Sum of electronic and thermal Energies -1181.511843 Eh
Sum of electronic and thermal Enthalpies -1181.510899 Eh
Sum of electronic and thermal Free Energies -1181.577716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0297 -0.3322 -0.1382 2.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7325 -95.6425 -116.3323 -16.7176 -1.9196 3.1073

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