GENERAL INFO

Title: 000271677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O6S
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: -1840.55876650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8396 -3.6240 0.0711 5.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0383 -187.7985 -203.0631 6.7048 -16.0001 1.0245

JOB |

Energies

Energy Value Units
SCF Done: -1840.55877684 Eh
Zero-point correction 0.377106 Eh
Thermal correction to Energy 0.407786 Eh
Thermal correction to Enthalpy 0.408730 Eh
Thermal correction to Gibbs Free Energy 0.311393 Eh
Sum of electronic and zero-point Energies -1840.181671 Eh
Sum of electronic and thermal Energies -1840.150991 Eh
Sum of electronic and thermal Enthalpies -1840.150047 Eh
Sum of electronic and thermal Free Energies -1840.247384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9031 3.1107 -1.7242 5.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8205 -189.8605 -198.3695 15.9972 14.2743 -5.4387

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