GENERAL INFO

Title: 000180069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 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: -646.145709696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0381 2.2852 -1.4771 3.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3122 -44.6481 -42.1870 0.6909 1.2228 0.9026

JOB |

Energies

Energy Value Units
SCF Done: -646.145729663 Eh
Zero-point correction 0.103475 Eh
Thermal correction to Energy 0.109978 Eh
Thermal correction to Enthalpy 0.110922 Eh
Thermal correction to Gibbs Free Energy 0.073101 Eh
Sum of electronic and zero-point Energies -646.042255 Eh
Sum of electronic and thermal Energies -646.035751 Eh
Sum of electronic and thermal Enthalpies -646.034807 Eh
Sum of electronic and thermal Free Energies -646.072628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0929 2.4676 1.0423 3.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0584 -43.4658 -42.0832 0.0914 1.6209 -0.1429

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