GENERAL INFO

Title: 000284815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O8S
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: -1881.46732202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0262 9.7733 9.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9978 -160.0168 -198.7105 43.1722 -0.1106 -0.1063

JOB |

Energies

Energy Value Units
SCF Done: -1881.46729137 Eh
Zero-point correction 0.373602 Eh
Thermal correction to Energy 0.406167 Eh
Thermal correction to Enthalpy 0.407111 Eh
Thermal correction to Gibbs Free Energy 0.305471 Eh
Sum of electronic and zero-point Energies -1881.093690 Eh
Sum of electronic and thermal Energies -1881.061125 Eh
Sum of electronic and thermal Enthalpies -1881.060180 Eh
Sum of electronic and thermal Free Energies -1881.161820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0011 -9.7731 9.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1428 -166.8802 -196.6063 -41.6454 -0.0092 0.0012

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