GENERAL INFO

Title: 000275100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3S
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: -1372.05283314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 -3.1927 -2.7902 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6276 -128.6997 -145.3741 16.0199 5.6964 -6.4742

JOB |

Energies

Energy Value Units
SCF Done: -1372.05287277 Eh
Zero-point correction 0.286200 Eh
Thermal correction to Energy 0.306999 Eh
Thermal correction to Enthalpy 0.307943 Eh
Thermal correction to Gibbs Free Energy 0.234954 Eh
Sum of electronic and zero-point Energies -1371.766673 Eh
Sum of electronic and thermal Energies -1371.745874 Eh
Sum of electronic and thermal Enthalpies -1371.744929 Eh
Sum of electronic and thermal Free Energies -1371.817919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7157 2.8096 -3.2589 4.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2088 -124.4898 -146.9933 15.6695 -8.0801 3.0481

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