GENERAL INFO

Title: 000092243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60131
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: -646.102260183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 -0.8853 0.0008 0.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4218 -39.2032 -45.2843 -1.3482 0.1568 -0.1454

JOB |

Energies

Energy Value Units
SCF Done: -646.102254208 Eh
Zero-point correction 0.098789 Eh
Thermal correction to Energy 0.106319 Eh
Thermal correction to Enthalpy 0.107263 Eh
Thermal correction to Gibbs Free Energy 0.066991 Eh
Sum of electronic and zero-point Energies -646.003465 Eh
Sum of electronic and thermal Energies -645.995935 Eh
Sum of electronic and thermal Enthalpies -645.994991 Eh
Sum of electronic and thermal Free Energies -646.035263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -0.8924 -0.0009 0.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6038 -38.9038 -45.2881 -1.0919 -0.0021 0.0020

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