GENERAL INFO

Title: 000155736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3 S 1
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: -1314.40660153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9084 -4.2991 2.0578 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3050 -137.1921 -130.2495 12.2979 2.8015 0.6479

JOB |

Energies

Energy Value Units
SCF Done: -1314.40660819 Eh
Zero-point correction 0.309216 Eh
Thermal correction to Energy 0.328999 Eh
Thermal correction to Enthalpy 0.329944 Eh
Thermal correction to Gibbs Free Energy 0.259251 Eh
Sum of electronic and zero-point Energies -1314.097393 Eh
Sum of electronic and thermal Energies -1314.077609 Eh
Sum of electronic and thermal Enthalpies -1314.076665 Eh
Sum of electronic and thermal Free Energies -1314.147358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1187 3.6523 2.8471 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5652 -134.7560 -130.8829 12.6806 -0.3066 -1.8441

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