GENERAL INFO

Title: 000201387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -650.687499834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9892 0.1221 1.8367 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5970 -53.3525 -51.0329 0.0321 4.2325 -0.2795

JOB |

Energies

Energy Value Units
SCF Done: -650.687500129 Eh
Zero-point correction 0.173505 Eh
Thermal correction to Energy 0.183643 Eh
Thermal correction to Enthalpy 0.184587 Eh
Thermal correction to Gibbs Free Energy 0.137273 Eh
Sum of electronic and zero-point Energies -650.513995 Eh
Sum of electronic and thermal Energies -650.503857 Eh
Sum of electronic and thermal Enthalpies -650.502913 Eh
Sum of electronic and thermal Free Energies -650.550227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9917 -0.1018 1.8351 2.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6712 -53.3453 -51.1113 0.1237 -3.3471 0.5188

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