GENERAL INFO

Title: 000273374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O2S
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: -855.061409716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1980 2.8608 -0.9673 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8726 -72.7436 -68.2163 5.8533 0.0088 -1.5701

JOB |

Energies

Energy Value Units
SCF Done: -855.061450227 Eh
Zero-point correction 0.177801 Eh
Thermal correction to Energy 0.190342 Eh
Thermal correction to Enthalpy 0.191287 Eh
Thermal correction to Gibbs Free Energy 0.138528 Eh
Sum of electronic and zero-point Energies -854.883649 Eh
Sum of electronic and thermal Energies -854.871108 Eh
Sum of electronic and thermal Enthalpies -854.870164 Eh
Sum of electronic and thermal Free Energies -854.922922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3798 -2.7922 -0.9236 3.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0129 -72.6221 -68.3083 7.5491 -1.3332 0.9595

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