GENERAL INFO

Title: 000081025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 10 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: -2769.67216298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4133 6.2888 0.2573 9.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2133 -228.5563 -197.3313 -2.4738 -29.8410 6.3631

JOB |

Energies

Energy Value Units
SCF Done: -2769.67208644 Eh
Zero-point correction 0.319536 Eh
Thermal correction to Energy 0.353051 Eh
Thermal correction to Enthalpy 0.353995 Eh
Thermal correction to Gibbs Free Energy 0.251482 Eh
Sum of electronic and zero-point Energies -2769.352550 Eh
Sum of electronic and thermal Energies -2769.319035 Eh
Sum of electronic and thermal Enthalpies -2769.318091 Eh
Sum of electronic and thermal Free Energies -2769.420604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9145 0.1143 5.6500 9.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6879 -218.5515 -227.8393 38.0830 -7.0290 -3.6262

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