GENERAL INFO

Title: 000075614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 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: -1612.21012852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2578 1.9854 4.6807 14.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5845 -113.7947 -118.3449 0.9385 6.5431 2.9035

JOB |

Energies

Energy Value Units
SCF Done: -1612.21009238 Eh
Zero-point correction 0.190904 Eh
Thermal correction to Energy 0.209365 Eh
Thermal correction to Enthalpy 0.210309 Eh
Thermal correction to Gibbs Free Energy 0.143180 Eh
Sum of electronic and zero-point Energies -1612.019188 Eh
Sum of electronic and thermal Energies -1612.000728 Eh
Sum of electronic and thermal Enthalpies -1611.999783 Eh
Sum of electronic and thermal Free Energies -1612.066912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2821 -1.6578 4.7397 14.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5911 -113.6328 -118.3693 0.3762 -4.2011 -3.0183

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