GENERAL INFO

Title: 000208092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1073.09067676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1985 2.9821 2.1780 3.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2494 -109.4144 -113.8799 -7.0906 -3.5107 0.2510

JOB |

Energies

Energy Value Units
SCF Done: -1073.09066337 Eh
Zero-point correction 0.322180 Eh
Thermal correction to Energy 0.339642 Eh
Thermal correction to Enthalpy 0.340586 Eh
Thermal correction to Gibbs Free Energy 0.274044 Eh
Sum of electronic and zero-point Energies -1072.768484 Eh
Sum of electronic and thermal Energies -1072.751021 Eh
Sum of electronic and thermal Enthalpies -1072.750077 Eh
Sum of electronic and thermal Free Energies -1072.816619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0407 -3.1214 1.9826 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6696 -109.9547 -114.3644 -6.3633 1.9589 0.6840

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