GENERAL INFO

Title: 000228219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O2S
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: -815.649873895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9357 -0.8810 -0.0101 7.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6968 -63.5072 -64.8491 -2.2008 -1.9611 1.4463

JOB |

Energies

Energy Value Units
SCF Done: -815.649852086 Eh
Zero-point correction 0.148627 Eh
Thermal correction to Energy 0.159386 Eh
Thermal correction to Enthalpy 0.160331 Eh
Thermal correction to Gibbs Free Energy 0.111905 Eh
Sum of electronic and zero-point Energies -815.501225 Eh
Sum of electronic and thermal Energies -815.490466 Eh
Sum of electronic and thermal Enthalpies -815.489522 Eh
Sum of electronic and thermal Free Energies -815.537947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9041 -1.1234 0.1093 7.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3030 -62.5795 -65.4867 -2.6510 -1.3668 0.9902

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