GENERAL INFO

Title: 000178948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 2 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: -1260.09058540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 5.3105 -0.4941 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4759 -123.0287 -133.3678 6.9569 -1.3400 -3.4842

JOB |

Energies

Energy Value Units
SCF Done: -1260.09058859 Eh
Zero-point correction 0.297316 Eh
Thermal correction to Energy 0.316927 Eh
Thermal correction to Enthalpy 0.317871 Eh
Thermal correction to Gibbs Free Energy 0.248340 Eh
Sum of electronic and zero-point Energies -1259.793273 Eh
Sum of electronic and thermal Energies -1259.773661 Eh
Sum of electronic and thermal Enthalpies -1259.772717 Eh
Sum of electronic and thermal Free Energies -1259.842248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1787 5.3279 0.5910 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7612 -125.6617 -133.2548 -6.1640 -1.3937 3.4747

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