GENERAL INFO

Title: 000097088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -729.178996258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1256 0.5911 -0.4319 2.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0334 -65.2980 -64.1990 1.8519 2.2510 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -729.179019126 Eh
Zero-point correction 0.228452 Eh
Thermal correction to Energy 0.240515 Eh
Thermal correction to Enthalpy 0.241460 Eh
Thermal correction to Gibbs Free Energy 0.189409 Eh
Sum of electronic and zero-point Energies -728.950567 Eh
Sum of electronic and thermal Energies -728.938504 Eh
Sum of electronic and thermal Enthalpies -728.937560 Eh
Sum of electronic and thermal Free Energies -728.989610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 -0.6235 0.3052 2.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8395 -65.3242 -64.4779 -1.6518 -3.2024 -0.3166

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