GENERAL INFO

Title: 000012961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10400
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: -606.916340583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -4.6466 1.2065 4.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5336 -38.4164 -34.7272 -3.8909 3.6349 -1.1694

JOB |

Energies

Energy Value Units
SCF Done: -606.916333174 Eh
Zero-point correction 0.071964 Eh
Thermal correction to Energy 0.078302 Eh
Thermal correction to Enthalpy 0.079246 Eh
Thermal correction to Gibbs Free Energy 0.041370 Eh
Sum of electronic and zero-point Energies -606.844369 Eh
Sum of electronic and thermal Energies -606.838032 Eh
Sum of electronic and thermal Enthalpies -606.837087 Eh
Sum of electronic and thermal Free Energies -606.874963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 4.6880 1.3748 4.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8448 -35.6267 -36.7330 5.8401 0.1166 -2.8745

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