GENERAL INFO

Title: 000043060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 8 S 1
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: -1385.52712889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2615 -1.4734 -0.1701 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0476 -120.9338 -115.4661 6.4857 -9.5746 9.9504

JOB |

Energies

Energy Value Units
SCF Done: -1385.52714357 Eh
Zero-point correction 0.193963 Eh
Thermal correction to Energy 0.213614 Eh
Thermal correction to Enthalpy 0.214558 Eh
Thermal correction to Gibbs Free Energy 0.142268 Eh
Sum of electronic and zero-point Energies -1385.333181 Eh
Sum of electronic and thermal Energies -1385.313529 Eh
Sum of electronic and thermal Enthalpies -1385.312585 Eh
Sum of electronic and thermal Free Energies -1385.384876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2817 1.4146 0.2638 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0327 -114.5367 -121.4182 2.6560 11.4947 -9.8321

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