GENERAL INFO

Title: 000276741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174511
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: -854.908961837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3828 -0.1321 -3.6329 4.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1752 -70.3548 -69.1171 -0.2559 -10.9671 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -854.909000704 Eh
Zero-point correction 0.177752 Eh
Thermal correction to Energy 0.189114 Eh
Thermal correction to Enthalpy 0.190058 Eh
Thermal correction to Gibbs Free Energy 0.140920 Eh
Sum of electronic and zero-point Energies -854.731249 Eh
Sum of electronic and thermal Energies -854.719887 Eh
Sum of electronic and thermal Enthalpies -854.718942 Eh
Sum of electronic and thermal Free Energies -854.768081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2043 -0.0032 3.7933 4.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0278 -70.3432 -70.4732 -0.0130 10.3518 -0.0147

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