GENERAL INFO

Title: 000115015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 O 5 S 2
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: -1344.56753684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4737 -0.4766 1.0627 8.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4726 -73.9181 -83.1662 -3.1059 -1.2170 -5.3733

JOB |

Energies

Energy Value Units
SCF Done: -1344.56741236 Eh
Zero-point correction 0.116196 Eh
Thermal correction to Energy 0.128957 Eh
Thermal correction to Enthalpy 0.129901 Eh
Thermal correction to Gibbs Free Energy 0.076881 Eh
Sum of electronic and zero-point Energies -1344.451217 Eh
Sum of electronic and thermal Energies -1344.438455 Eh
Sum of electronic and thermal Enthalpies -1344.437511 Eh
Sum of electronic and thermal Free Energies -1344.490531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4789 -0.3548 -1.0707 8.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1641 -71.4386 -85.6929 2.6458 -1.5147 0.8073

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