GENERAL INFO

Title: 000114299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.13006996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3231 -1.3025 -0.4647 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8632 -83.0342 -108.1140 -14.3963 4.8807 -5.2995

JOB |

Energies

Energy Value Units
SCF Done: -1071.13004323 Eh
Zero-point correction 0.289650 Eh
Thermal correction to Energy 0.307164 Eh
Thermal correction to Enthalpy 0.308108 Eh
Thermal correction to Gibbs Free Energy 0.243781 Eh
Sum of electronic and zero-point Energies -1070.840393 Eh
Sum of electronic and thermal Energies -1070.822879 Eh
Sum of electronic and thermal Enthalpies -1070.821935 Eh
Sum of electronic and thermal Free Energies -1070.886262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8668 0.6593 -0.2770 1.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1283 -83.0796 -109.0609 14.4224 -1.2010 -2.6043

Report data Creative Commons License
This HTML file Creative Commons License