GENERAL INFO

Title: 000048692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: -1050.28197880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1633 3.6827 -0.2012 7.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5279 -79.7166 -99.6458 -9.3089 5.7759 -1.8577

JOB |

Energies

Energy Value Units
SCF Done: -1050.28192856 Eh
Zero-point correction 0.293554 Eh
Thermal correction to Energy 0.311026 Eh
Thermal correction to Enthalpy 0.311970 Eh
Thermal correction to Gibbs Free Energy 0.247293 Eh
Sum of electronic and zero-point Energies -1049.988374 Eh
Sum of electronic and thermal Energies -1049.970903 Eh
Sum of electronic and thermal Enthalpies -1049.969958 Eh
Sum of electronic and thermal Free Energies -1050.034636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 -2.9124 -0.0223 7.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1075 -80.7716 -100.1651 8.2509 0.0305 0.3946

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