GENERAL INFO

Title: 000110955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88737
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: -797.478149482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1864 2.5094 2.0892 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4308 -58.0944 -61.3169 0.3040 -1.5538 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -797.478152540 Eh
Zero-point correction 0.128192 Eh
Thermal correction to Energy 0.139495 Eh
Thermal correction to Enthalpy 0.140439 Eh
Thermal correction to Gibbs Free Energy 0.090880 Eh
Sum of electronic and zero-point Energies -797.349961 Eh
Sum of electronic and thermal Energies -797.338658 Eh
Sum of electronic and thermal Enthalpies -797.337714 Eh
Sum of electronic and thermal Free Energies -797.387272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1351 -2.8174 -1.7460 4.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3121 -58.5291 -61.3638 0.3288 1.4818 0.5903

Report data Creative Commons License
This HTML file Creative Commons License