GENERAL INFO

Title: 000021729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 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: -1012.82067626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1261 -2.3824 1.6138 2.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4662 -86.8304 -109.2882 -3.9574 6.9886 0.1185

JOB |

Energies

Energy Value Units
SCF Done: -1012.82068380 Eh
Zero-point correction 0.283060 Eh
Thermal correction to Energy 0.300201 Eh
Thermal correction to Enthalpy 0.301145 Eh
Thermal correction to Gibbs Free Energy 0.236958 Eh
Sum of electronic and zero-point Energies -1012.537624 Eh
Sum of electronic and thermal Energies -1012.520483 Eh
Sum of electronic and thermal Enthalpies -1012.519539 Eh
Sum of electronic and thermal Free Energies -1012.583726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3559 2.7829 0.6527 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5302 -86.6851 -106.0483 -3.8463 -6.3642 -6.4906

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