GENERAL INFO

Title: 000100800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -606.863332766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0175 0.0591 0.0009 6.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7046 -32.4087 -38.8890 3.5584 -0.0015 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -606.863340554 Eh
Zero-point correction 0.072400 Eh
Thermal correction to Energy 0.078500 Eh
Thermal correction to Enthalpy 0.079444 Eh
Thermal correction to Gibbs Free Energy 0.042778 Eh
Sum of electronic and zero-point Energies -606.790941 Eh
Sum of electronic and thermal Energies -606.784840 Eh
Sum of electronic and thermal Enthalpies -606.783896 Eh
Sum of electronic and thermal Free Energies -606.820563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9782 0.6887 -0.0009 6.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4000 -31.6782 -38.8884 -3.0195 -0.0013 -0.0009

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