GENERAL INFO

Title: 000181496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106125
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: -606.918192172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0264 -2.2212 -0.0011 3.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2106 -40.1692 -39.3098 3.2672 0.0025 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -606.918165070 Eh
Zero-point correction 0.071466 Eh
Thermal correction to Energy 0.078178 Eh
Thermal correction to Enthalpy 0.079123 Eh
Thermal correction to Gibbs Free Energy 0.040539 Eh
Sum of electronic and zero-point Energies -606.846699 Eh
Sum of electronic and thermal Energies -606.839987 Eh
Sum of electronic and thermal Enthalpies -606.839042 Eh
Sum of electronic and thermal Free Energies -606.877626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7180 -2.4675 0.0000 3.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0496 -39.7731 -39.3097 -4.9439 -0.0002 -0.0005

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