GENERAL INFO

Title: 000135445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -728.011979410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2641 -2.0152 0.1449 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2416 -69.1391 -64.1596 7.7475 1.5139 -2.1848

JOB |

Energies

Energy Value Units
SCF Done: -728.011983608 Eh
Zero-point correction 0.211989 Eh
Thermal correction to Energy 0.222580 Eh
Thermal correction to Enthalpy 0.223525 Eh
Thermal correction to Gibbs Free Energy 0.175748 Eh
Sum of electronic and zero-point Energies -727.799994 Eh
Sum of electronic and thermal Energies -727.789403 Eh
Sum of electronic and thermal Enthalpies -727.788459 Eh
Sum of electronic and thermal Free Energies -727.836235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4922 1.9595 -0.2656 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9588 -67.0446 -63.9380 -8.1349 -1.2810 -1.6649

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