GENERAL INFO

Title: 000107812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 N 1 O 2 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: -683.152890241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7540 1.5960 -2.4233 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3187 -50.3048 -44.5741 -3.9408 -0.0278 -1.8885

JOB |

Energies

Energy Value Units
SCF Done: -683.152883539 Eh
Zero-point correction 0.097755 Eh
Thermal correction to Energy 0.106512 Eh
Thermal correction to Enthalpy 0.107457 Eh
Thermal correction to Gibbs Free Energy 0.064213 Eh
Sum of electronic and zero-point Energies -683.055128 Eh
Sum of electronic and thermal Energies -683.046371 Eh
Sum of electronic and thermal Enthalpies -683.045427 Eh
Sum of electronic and thermal Free Energies -683.088670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8488 -1.2146 2.5697 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7544 -50.7304 -44.3404 3.3600 -0.8633 -1.0965

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