GENERAL INFO

Title: 000279826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O8S
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: -1877.97121331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2342 4.2358 1.5459 7.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4793 -194.7872 -175.8837 27.0439 -4.4958 -13.5363

JOB |

Energies

Energy Value Units
SCF Done: -1877.97112662 Eh
Zero-point correction 0.393698 Eh
Thermal correction to Energy 0.423576 Eh
Thermal correction to Enthalpy 0.424520 Eh
Thermal correction to Gibbs Free Energy 0.329075 Eh
Sum of electronic and zero-point Energies -1877.577429 Eh
Sum of electronic and thermal Energies -1877.547551 Eh
Sum of electronic and thermal Enthalpies -1877.546607 Eh
Sum of electronic and thermal Free Energies -1877.642051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1644 -5.0137 -2.7172 7.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3646 -183.8442 -185.5977 28.2016 -14.8220 8.0579

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