GENERAL INFO

Title: 000148887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 N 2 O 6 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: -1475.97058609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 6.8074 0.0298 6.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6580 -86.5442 -99.4272 -0.0085 0.2162 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1475.97058610 Eh
Zero-point correction 0.155800 Eh
Thermal correction to Energy 0.173861 Eh
Thermal correction to Enthalpy 0.174805 Eh
Thermal correction to Gibbs Free Energy 0.103508 Eh
Sum of electronic and zero-point Energies -1475.814786 Eh
Sum of electronic and thermal Energies -1475.796725 Eh
Sum of electronic and thermal Enthalpies -1475.795781 Eh
Sum of electronic and thermal Free Energies -1475.867078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8074 -0.0167 6.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6586 -86.6152 -99.4265 0.0001 0.2091 0.0011

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