GENERAL INFO

Title: 000022809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.057327189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 1.3542 0.6536 3.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2734 -45.1337 -45.9777 0.4707 4.9038 -0.4723

JOB |

Energies

Energy Value Units
SCF Done: -651.057327832 Eh
Zero-point correction 0.188661 Eh
Thermal correction to Energy 0.198693 Eh
Thermal correction to Enthalpy 0.199637 Eh
Thermal correction to Gibbs Free Energy 0.154082 Eh
Sum of electronic and zero-point Energies -650.868667 Eh
Sum of electronic and thermal Energies -650.858635 Eh
Sum of electronic and thermal Enthalpies -650.857691 Eh
Sum of electronic and thermal Free Energies -650.903246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9634 2.0407 0.2877 4.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8170 -45.2995 -45.1768 -3.9714 0.5792 0.1245

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