GENERAL INFO

Title: 000145501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -1238.00336903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5975 -3.5335 -1.9772 11.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9195 -130.5708 -130.2254 -5.0112 -13.7096 6.5995

JOB |

Energies

Energy Value Units
SCF Done: -1238.00338473 Eh
Zero-point correction 0.277959 Eh
Thermal correction to Energy 0.298381 Eh
Thermal correction to Enthalpy 0.299326 Eh
Thermal correction to Gibbs Free Energy 0.227811 Eh
Sum of electronic and zero-point Energies -1237.725425 Eh
Sum of electronic and thermal Energies -1237.705003 Eh
Sum of electronic and thermal Enthalpies -1237.704059 Eh
Sum of electronic and thermal Free Energies -1237.775574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4169 -3.5213 -2.7921 11.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0859 -132.2894 -130.0242 -2.9843 -14.4668 5.7109

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