GENERAL INFO

Title: 000138225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.565591781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8724 0.4914 2.3476 4.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8129 -56.9509 -56.9081 0.6181 3.9104 0.2508

JOB |

Energies

Energy Value Units
SCF Done: -687.565553238 Eh
Zero-point correction 0.158820 Eh
Thermal correction to Energy 0.169192 Eh
Thermal correction to Enthalpy 0.170136 Eh
Thermal correction to Gibbs Free Energy 0.118115 Eh
Sum of electronic and zero-point Energies -687.406733 Eh
Sum of electronic and thermal Energies -687.396361 Eh
Sum of electronic and thermal Enthalpies -687.395417 Eh
Sum of electronic and thermal Free Energies -687.447438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3475 0.6751 1.1790 4.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7626 -56.7120 -55.3678 0.2473 0.1204 0.7659

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