GENERAL INFO

Title: 000265518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N4O5PS
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: -1759.96847553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1261 2.9769 0.7360 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3971 -145.7676 -146.2932 -0.3992 -8.1415 -4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1759.96853537 Eh
Zero-point correction 0.249221 Eh
Thermal correction to Energy 0.269692 Eh
Thermal correction to Enthalpy 0.270636 Eh
Thermal correction to Gibbs Free Energy 0.198213 Eh
Sum of electronic and zero-point Energies -1759.719314 Eh
Sum of electronic and thermal Energies -1759.698844 Eh
Sum of electronic and thermal Enthalpies -1759.697900 Eh
Sum of electronic and thermal Free Energies -1759.770322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1869 2.8179 1.0391 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0923 -145.4073 -144.4240 0.6484 -10.3535 -4.7661

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