GENERAL INFO

Title: 000088015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -649.505183215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 2.4768 0.3527 2.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1268 -52.3932 -54.1487 0.0973 0.2252 0.6003

JOB |

Energies

Energy Value Units
SCF Done: -649.505234734 Eh
Zero-point correction 0.154274 Eh
Thermal correction to Energy 0.162435 Eh
Thermal correction to Enthalpy 0.163379 Eh
Thermal correction to Gibbs Free Energy 0.122278 Eh
Sum of electronic and zero-point Energies -649.350961 Eh
Sum of electronic and thermal Energies -649.342799 Eh
Sum of electronic and thermal Enthalpies -649.341855 Eh
Sum of electronic and thermal Free Energies -649.382956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 2.4565 0.4897 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1735 -51.5196 -54.1239 0.5105 -0.0217 0.6790

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