GENERAL INFO

Title: 000027968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1069.79574007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8823 -1.6958 -0.2683 1.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2636 -84.3977 -107.3275 -5.5015 14.4678 6.8206

JOB |

Energies

Energy Value Units
SCF Done: -1069.79572233 Eh
Zero-point correction 0.268549 Eh
Thermal correction to Energy 0.286680 Eh
Thermal correction to Enthalpy 0.287624 Eh
Thermal correction to Gibbs Free Energy 0.219008 Eh
Sum of electronic and zero-point Energies -1069.527173 Eh
Sum of electronic and thermal Energies -1069.509043 Eh
Sum of electronic and thermal Enthalpies -1069.508098 Eh
Sum of electronic and thermal Free Energies -1069.576714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2949 1.4165 -0.2059 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3093 -87.7448 -107.1386 -7.8037 -12.8100 -9.6541

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