GENERAL INFO

Title: 000039933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -850.469336217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6602 -2.9100 -2.0423 4.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1740 -58.6473 -60.9863 6.1972 -3.1636 0.8060

JOB |

Energies

Energy Value Units
SCF Done: -850.469323234 Eh
Zero-point correction 0.099641 Eh
Thermal correction to Energy 0.109999 Eh
Thermal correction to Enthalpy 0.110943 Eh
Thermal correction to Gibbs Free Energy 0.061642 Eh
Sum of electronic and zero-point Energies -850.369682 Eh
Sum of electronic and thermal Energies -850.359324 Eh
Sum of electronic and thermal Enthalpies -850.358380 Eh
Sum of electronic and thermal Free Energies -850.407681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5136 3.5677 2.1671 4.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3327 -56.0997 -59.3754 3.9077 0.5684 1.3850

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