GENERAL INFO

Title: 000245187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3S
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: -1181.80889821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 5.0833 4.5921 6.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6623 -114.0353 -121.4117 -1.5181 1.6679 -4.7257

JOB |

Energies

Energy Value Units
SCF Done: -1181.80889914 Eh
Zero-point correction 0.256259 Eh
Thermal correction to Energy 0.273801 Eh
Thermal correction to Enthalpy 0.274745 Eh
Thermal correction to Gibbs Free Energy 0.207360 Eh
Sum of electronic and zero-point Energies -1181.552640 Eh
Sum of electronic and thermal Energies -1181.535098 Eh
Sum of electronic and thermal Enthalpies -1181.534154 Eh
Sum of electronic and thermal Free Energies -1181.601540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0321 -6.3685 2.4315 6.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9998 -117.7154 -116.4091 -3.8337 -2.6099 5.3495

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