GENERAL INFO

Title: 000013939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 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: -779.943973729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4010 -3.2010 3.9860 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4334 -63.5263 -63.1413 -10.5626 0.9341 1.1801

JOB |

Energies

Energy Value Units
SCF Done: -779.943976446 Eh
Zero-point correction 0.172558 Eh
Thermal correction to Energy 0.184295 Eh
Thermal correction to Enthalpy 0.185239 Eh
Thermal correction to Gibbs Free Energy 0.132561 Eh
Sum of electronic and zero-point Energies -779.771418 Eh
Sum of electronic and thermal Energies -779.759681 Eh
Sum of electronic and thermal Enthalpies -779.758737 Eh
Sum of electronic and thermal Free Energies -779.811415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4988 -4.5293 2.2675 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3400 -65.0983 -62.2291 -12.5115 -2.5295 -0.6143

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