GENERAL INFO

Title: 000132685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 4 O 6 P 1 S 2
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: -2312.78412689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 -3.2635 -3.2764 5.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3108 -169.7528 -176.2135 2.7246 15.5354 -8.3494

JOB |

Energies

Energy Value Units
SCF Done: -2312.78411042 Eh
Zero-point correction 0.325303 Eh
Thermal correction to Energy 0.355609 Eh
Thermal correction to Enthalpy 0.356554 Eh
Thermal correction to Gibbs Free Energy 0.258294 Eh
Sum of electronic and zero-point Energies -2312.458807 Eh
Sum of electronic and thermal Energies -2312.428501 Eh
Sum of electronic and thermal Enthalpies -2312.427557 Eh
Sum of electronic and thermal Free Energies -2312.525816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 -2.9495 3.2279 5.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8860 -168.5099 -173.6535 0.1575 13.1441 6.3165

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