GENERAL INFO

Title: 000105265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 7 S 3
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: -2296.41822489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2252 -4.7725 0.1400 7.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2233 -165.8137 -175.5178 -7.3915 -10.3301 -11.1491

JOB |

Energies

Energy Value Units
SCF Done: -2296.41820925 Eh
Zero-point correction 0.219441 Eh
Thermal correction to Energy 0.244187 Eh
Thermal correction to Enthalpy 0.245132 Eh
Thermal correction to Gibbs Free Energy 0.162585 Eh
Sum of electronic and zero-point Energies -2296.198768 Eh
Sum of electronic and thermal Energies -2296.174022 Eh
Sum of electronic and thermal Enthalpies -2296.173078 Eh
Sum of electronic and thermal Free Energies -2296.255624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6190 -4.2068 0.2078 7.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4698 -166.9339 -175.2378 -8.7100 -9.1768 -12.0959

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