GENERAL INFO

Title: 000146617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -1295.91856479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3558 5.3700 -2.4650 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2197 -124.7651 -133.2209 9.7678 -6.0370 -3.5949

JOB |

Energies

Energy Value Units
SCF Done: -1295.91857762 Eh
Zero-point correction 0.270818 Eh
Thermal correction to Energy 0.291421 Eh
Thermal correction to Enthalpy 0.292365 Eh
Thermal correction to Gibbs Free Energy 0.217685 Eh
Sum of electronic and zero-point Energies -1295.647759 Eh
Sum of electronic and thermal Energies -1295.627157 Eh
Sum of electronic and thermal Enthalpies -1295.626213 Eh
Sum of electronic and thermal Free Energies -1295.700893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 5.3530 -2.4822 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2590 -124.6817 -132.9615 9.3988 -6.7043 -3.6966

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