GENERAL INFO

Title: 000220585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3S
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: -1257.73441089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4670 -5.1747 -3.3845 6.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1966 -131.0949 -125.8657 25.5309 -7.2963 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -1257.73440243 Eh
Zero-point correction 0.263706 Eh
Thermal correction to Energy 0.283967 Eh
Thermal correction to Enthalpy 0.284911 Eh
Thermal correction to Gibbs Free Energy 0.211215 Eh
Sum of electronic and zero-point Energies -1257.470697 Eh
Sum of electronic and thermal Energies -1257.450435 Eh
Sum of electronic and thermal Enthalpies -1257.449491 Eh
Sum of electronic and thermal Free Energies -1257.523188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5194 5.8952 2.6939 6.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8577 -134.5754 -123.0716 -20.9038 12.7011 4.1924

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