GENERAL INFO

Title: 000237427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N5O6S
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: -1895.83165459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5206 -1.0748 2.8798 9.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7510 -203.7301 -198.9025 -3.2446 10.7415 -2.1656

JOB |

Energies

Energy Value Units
SCF Done: -1895.83153349 Eh
Zero-point correction 0.396506 Eh
Thermal correction to Energy 0.424884 Eh
Thermal correction to Enthalpy 0.425828 Eh
Thermal correction to Gibbs Free Energy 0.332531 Eh
Sum of electronic and zero-point Energies -1895.435027 Eh
Sum of electronic and thermal Energies -1895.406649 Eh
Sum of electronic and thermal Enthalpies -1895.405705 Eh
Sum of electronic and thermal Free Energies -1895.499003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5202 -1.7477 -2.5293 9.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2072 -202.3318 -199.6078 4.4884 11.3266 3.4369

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