GENERAL INFO

Title: 000180148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 3 O 4 P 1 S 1
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: -1398.87275328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5565 -3.8178 0.2849 7.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4949 -91.1942 -95.5296 -4.9383 -13.9948 -7.6537

JOB |

Energies

Energy Value Units
SCF Done: -1398.87281470 Eh
Zero-point correction 0.146848 Eh
Thermal correction to Energy 0.162378 Eh
Thermal correction to Enthalpy 0.163322 Eh
Thermal correction to Gibbs Free Energy 0.102496 Eh
Sum of electronic and zero-point Energies -1398.725967 Eh
Sum of electronic and thermal Energies -1398.710437 Eh
Sum of electronic and thermal Enthalpies -1398.709493 Eh
Sum of electronic and thermal Free Energies -1398.770318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5713 -3.8014 -0.1223 7.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1066 -87.9754 -96.7294 -4.0246 -12.7250 -5.7990

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