GENERAL INFO

Title: 000230703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140589
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: -1257.81084702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7658 -1.6928 -0.6636 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5202 -121.9238 -111.5397 -16.5190 14.3822 6.2880

JOB |

Energies

Energy Value Units
SCF Done: -1257.81088101 Eh
Zero-point correction 0.265768 Eh
Thermal correction to Energy 0.285665 Eh
Thermal correction to Enthalpy 0.286609 Eh
Thermal correction to Gibbs Free Energy 0.214566 Eh
Sum of electronic and zero-point Energies -1257.545113 Eh
Sum of electronic and thermal Energies -1257.525216 Eh
Sum of electronic and thermal Enthalpies -1257.524272 Eh
Sum of electronic and thermal Free Energies -1257.596315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7878 0.5872 1.6180 7.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7640 -121.4945 -113.6684 22.3328 6.6725 -7.4010

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