GENERAL INFO

Title: 000064955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 8 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: -1914.74577243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 7.1615 0.0011 7.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8242 -132.9968 -153.2664 0.1136 -20.5930 4.1253

JOB |

Energies

Energy Value Units
SCF Done: -1914.74576103 Eh
Zero-point correction 0.221263 Eh
Thermal correction to Energy 0.245619 Eh
Thermal correction to Enthalpy 0.246563 Eh
Thermal correction to Gibbs Free Energy 0.164639 Eh
Sum of electronic and zero-point Energies -1914.524498 Eh
Sum of electronic and thermal Energies -1914.500142 Eh
Sum of electronic and thermal Enthalpies -1914.499198 Eh
Sum of electronic and thermal Free Energies -1914.581122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0197 7.0022 -0.0523 7.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0674 -131.6536 -154.3109 -2.1840 -21.3608 2.9361

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