GENERAL INFO

Title: 000167538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 4 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: -872.611657311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3710 0.5565 3.1899 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3625 -70.2145 -65.5930 -5.2935 -5.3142 -1.9965

JOB |

Energies

Energy Value Units
SCF Done: -872.611665851 Eh
Zero-point correction 0.133208 Eh
Thermal correction to Energy 0.145233 Eh
Thermal correction to Enthalpy 0.146178 Eh
Thermal correction to Gibbs Free Energy 0.094994 Eh
Sum of electronic and zero-point Energies -872.478458 Eh
Sum of electronic and thermal Energies -872.466433 Eh
Sum of electronic and thermal Enthalpies -872.465488 Eh
Sum of electronic and thermal Free Energies -872.516672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7135 1.2287 -2.5593 4.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7914 -67.0555 -64.6882 9.3917 -2.2378 -1.8596

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