GENERAL INFO

Title: 000012035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -873.782826841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 -0.4118 -2.4188 2.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7160 -67.5850 -66.6017 6.7670 -5.6934 6.5262

JOB |

Energies

Energy Value Units
SCF Done: -873.782861364 Eh
Zero-point correction 0.140943 Eh
Thermal correction to Energy 0.152782 Eh
Thermal correction to Enthalpy 0.153726 Eh
Thermal correction to Gibbs Free Energy 0.101013 Eh
Sum of electronic and zero-point Energies -873.641919 Eh
Sum of electronic and thermal Energies -873.630080 Eh
Sum of electronic and thermal Enthalpies -873.629136 Eh
Sum of electronic and thermal Free Energies -873.681848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 -0.0867 -2.4580 2.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2191 -64.7361 -64.7131 5.6757 6.8124 -4.0913

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