GENERAL INFO

Title: 000296582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NS
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: -650.684964170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7773 0.0593 -1.5218 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9880 -52.0245 -54.3430 -0.7784 -3.1458 -1.2770

JOB |

Energies

Energy Value Units
SCF Done: -650.684990626 Eh
Zero-point correction 0.174377 Eh
Thermal correction to Energy 0.184670 Eh
Thermal correction to Enthalpy 0.185614 Eh
Thermal correction to Gibbs Free Energy 0.138064 Eh
Sum of electronic and zero-point Energies -650.510614 Eh
Sum of electronic and thermal Energies -650.500320 Eh
Sum of electronic and thermal Enthalpies -650.499376 Eh
Sum of electronic and thermal Free Energies -650.546927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7672 1.4489 -0.5051 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5460 -54.2192 -51.5850 -2.7900 -0.1453 -0.5001

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