GENERAL INFO

Title: 000069827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 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: -962.291142924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4156 -0.7287 0.0298 5.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1710 -105.4567 -101.5250 9.1478 -0.3918 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -962.291145243 Eh
Zero-point correction 0.353151 Eh
Thermal correction to Energy 0.373432 Eh
Thermal correction to Enthalpy 0.374376 Eh
Thermal correction to Gibbs Free Energy 0.300220 Eh
Sum of electronic and zero-point Energies -961.937994 Eh
Sum of electronic and thermal Energies -961.917714 Eh
Sum of electronic and thermal Enthalpies -961.916769 Eh
Sum of electronic and thermal Free Energies -961.990926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4030 -0.8169 0.0076 5.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0132 -105.9004 -101.5223 10.5119 -0.0661 0.0014

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