GENERAL INFO

Title: 000008356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1687.13170413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4938 -4.6392 -2.6888 9.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9028 -121.9476 -132.6413 -14.7726 7.5682 -7.1620

JOB |

Energies

Energy Value Units
SCF Done: -1687.13162829 Eh
Zero-point correction 0.180576 Eh
Thermal correction to Energy 0.200350 Eh
Thermal correction to Enthalpy 0.201295 Eh
Thermal correction to Gibbs Free Energy 0.131720 Eh
Sum of electronic and zero-point Energies -1686.951053 Eh
Sum of electronic and thermal Energies -1686.931278 Eh
Sum of electronic and thermal Enthalpies -1686.930334 Eh
Sum of electronic and thermal Free Energies -1686.999909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4526 -5.9074 2.8938 9.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4319 -113.8379 -133.4935 18.4994 5.2092 7.8466

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