GENERAL INFO

Title: 000065270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 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: -929.056727808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0870 -2.6768 2.1606 4.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4101 -80.0448 -70.1663 -4.5295 1.4857 -3.7741

JOB |

Energies

Energy Value Units
SCF Done: -929.056755152 Eh
Zero-point correction 0.156991 Eh
Thermal correction to Energy 0.169541 Eh
Thermal correction to Enthalpy 0.170485 Eh
Thermal correction to Gibbs Free Energy 0.116629 Eh
Sum of electronic and zero-point Energies -928.899764 Eh
Sum of electronic and thermal Energies -928.887214 Eh
Sum of electronic and thermal Enthalpies -928.886270 Eh
Sum of electronic and thermal Free Energies -928.940126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9353 3.1739 1.5394 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4744 -79.5564 -72.3464 -4.4923 -1.7376 4.6905

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