GENERAL INFO

Title: 000103815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -688.756962628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4038 -0.4292 1.5172 1.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2405 -65.5478 -56.9127 -1.9255 1.2332 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -688.756943394 Eh
Zero-point correction 0.183471 Eh
Thermal correction to Energy 0.192684 Eh
Thermal correction to Enthalpy 0.193628 Eh
Thermal correction to Gibbs Free Energy 0.150024 Eh
Sum of electronic and zero-point Energies -688.573472 Eh
Sum of electronic and thermal Energies -688.564259 Eh
Sum of electronic and thermal Enthalpies -688.563315 Eh
Sum of electronic and thermal Free Energies -688.606920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4474 0.5781 1.4547 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3206 -65.1997 -56.8354 -2.1295 -1.0421 1.1866

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