GENERAL INFO

Title: 000089736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 2 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: -738.331495038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.5162 0.0000 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3659 -53.3651 -51.6567 -0.0002 2.8613 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -738.331487764 Eh
Zero-point correction 0.111942 Eh
Thermal correction to Energy 0.121562 Eh
Thermal correction to Enthalpy 0.122506 Eh
Thermal correction to Gibbs Free Energy 0.077026 Eh
Sum of electronic and zero-point Energies -738.219546 Eh
Sum of electronic and thermal Energies -738.209926 Eh
Sum of electronic and thermal Enthalpies -738.208982 Eh
Sum of electronic and thermal Free Energies -738.254462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -6.5162 0.0001 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1881 -53.4425 -51.8348 -0.0006 -2.6857 0.0001

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