GENERAL INFO

Title: 000265115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O3S
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: -1084.90330635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1626 0.8307 0.5116 6.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6678 -100.1474 -95.6875 -23.7262 -3.1735 2.5568

JOB |

Energies

Energy Value Units
SCF Done: -1084.90328801 Eh
Zero-point correction 0.249179 Eh
Thermal correction to Energy 0.267506 Eh
Thermal correction to Enthalpy 0.268450 Eh
Thermal correction to Gibbs Free Energy 0.197442 Eh
Sum of electronic and zero-point Energies -1084.654109 Eh
Sum of electronic and thermal Energies -1084.635782 Eh
Sum of electronic and thermal Enthalpies -1084.634838 Eh
Sum of electronic and thermal Free Energies -1084.705846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1854 -0.7120 -0.3948 6.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2272 -101.0623 -95.9405 23.7696 2.6214 2.3894

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