GENERAL INFO

Title: 000030706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 1 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: -1071.91193981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4460 -1.2249 1.8324 2.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8306 -104.2936 -116.3307 6.7345 -0.6912 6.4902

JOB |

Energies

Energy Value Units
SCF Done: -1071.91185042 Eh
Zero-point correction 0.299671 Eh
Thermal correction to Energy 0.316760 Eh
Thermal correction to Enthalpy 0.317705 Eh
Thermal correction to Gibbs Free Energy 0.254712 Eh
Sum of electronic and zero-point Energies -1071.612180 Eh
Sum of electronic and thermal Energies -1071.595090 Eh
Sum of electronic and thermal Enthalpies -1071.594146 Eh
Sum of electronic and thermal Free Energies -1071.657138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4371 1.3203 -1.7671 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3357 -105.0125 -115.6298 -6.7220 -0.1257 7.7831

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