GENERAL INFO

Title: 000158980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -874.889824184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5575 0.6823 4.5542 4.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7248 -66.1480 -73.2705 -7.9381 -3.5888 -1.8750

JOB |

Energies

Energy Value Units
SCF Done: -874.889820957 Eh
Zero-point correction 0.164512 Eh
Thermal correction to Energy 0.176532 Eh
Thermal correction to Enthalpy 0.177476 Eh
Thermal correction to Gibbs Free Energy 0.126184 Eh
Sum of electronic and zero-point Energies -874.725309 Eh
Sum of electronic and thermal Energies -874.713289 Eh
Sum of electronic and thermal Enthalpies -874.712345 Eh
Sum of electronic and thermal Free Energies -874.763637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 2.9026 -3.5259 4.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1714 -67.8261 -72.2045 3.9043 6.2090 3.2602

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