GENERAL INFO

Title: 000093094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -778.731768111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 3.9376 -1.8970 4.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7141 -74.1134 -63.1259 -0.0035 -0.0033 -1.9744

JOB |

Energies

Energy Value Units
SCF Done: -778.731743423 Eh
Zero-point correction 0.153573 Eh
Thermal correction to Energy 0.162807 Eh
Thermal correction to Enthalpy 0.163751 Eh
Thermal correction to Gibbs Free Energy 0.118294 Eh
Sum of electronic and zero-point Energies -778.578171 Eh
Sum of electronic and thermal Energies -778.568937 Eh
Sum of electronic and thermal Enthalpies -778.567992 Eh
Sum of electronic and thermal Free Energies -778.613449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0892 -0.0013 1.5455 4.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8409 -48.7136 -63.6111 -0.0075 3.1742 0.0053

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