GENERAL INFO

Title: 000229987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S
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: -1068.57026351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 4.9283 -0.0718 5.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7066 -112.2833 -99.1561 9.2034 -6.5502 6.1303

JOB |

Energies

Energy Value Units
SCF Done: -1068.57017419 Eh
Zero-point correction 0.250302 Eh
Thermal correction to Energy 0.265154 Eh
Thermal correction to Enthalpy 0.266098 Eh
Thermal correction to Gibbs Free Energy 0.206653 Eh
Sum of electronic and zero-point Energies -1068.319872 Eh
Sum of electronic and thermal Energies -1068.305020 Eh
Sum of electronic and thermal Enthalpies -1068.304076 Eh
Sum of electronic and thermal Free Energies -1068.363521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0156 -4.6400 -0.1519 5.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4693 -114.2675 -97.7608 -7.6300 5.3109 5.6545

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