GENERAL INFO

Title: 000045444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1035.03552982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 -0.1562 -0.3098 0.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1520 -102.5664 -106.8212 -4.4871 2.7784 -3.3516

JOB |

Energies

Energy Value Units
SCF Done: -1035.03550692 Eh
Zero-point correction 0.313701 Eh
Thermal correction to Energy 0.332448 Eh
Thermal correction to Enthalpy 0.333393 Eh
Thermal correction to Gibbs Free Energy 0.264071 Eh
Sum of electronic and zero-point Energies -1034.721806 Eh
Sum of electronic and thermal Energies -1034.703058 Eh
Sum of electronic and thermal Enthalpies -1034.702114 Eh
Sum of electronic and thermal Free Energies -1034.771435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1430 0.0739 -0.3378 0.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0500 -101.8628 -108.7130 -2.4942 0.4661 0.8117

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