GENERAL INFO

Title: 000146480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78636
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: -779.955801855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -2.4525 4.3714 5.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7512 -63.4482 -62.7910 4.8010 4.6226 -6.1150

JOB |

Energies

Energy Value Units
SCF Done: -779.955804336 Eh
Zero-point correction 0.174357 Eh
Thermal correction to Energy 0.186368 Eh
Thermal correction to Enthalpy 0.187312 Eh
Thermal correction to Gibbs Free Energy 0.134714 Eh
Sum of electronic and zero-point Energies -779.781448 Eh
Sum of electronic and thermal Energies -779.769437 Eh
Sum of electronic and thermal Enthalpies -779.768493 Eh
Sum of electronic and thermal Free Energies -779.821090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 3.3894 -3.7404 5.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6747 -60.5732 -65.0307 -2.9661 -6.4946 -6.0189

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