GENERAL INFO

Title: 000001646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 3 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: -797.471452912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6205 -3.1299 -0.7175 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4653 -61.6566 -61.4714 -1.8430 2.2801 -2.3954

JOB |

Energies

Energy Value Units
SCF Done: -797.471473524 Eh
Zero-point correction 0.129310 Eh
Thermal correction to Energy 0.140524 Eh
Thermal correction to Enthalpy 0.141468 Eh
Thermal correction to Gibbs Free Energy 0.091433 Eh
Sum of electronic and zero-point Energies -797.342164 Eh
Sum of electronic and thermal Energies -797.330950 Eh
Sum of electronic and thermal Enthalpies -797.330006 Eh
Sum of electronic and thermal Free Energies -797.380041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6137 3.1280 -0.7603 4.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0935 -61.5113 -62.1653 -1.5448 -0.8538 1.9448

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