GENERAL INFO

Title: 000013746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1591.45091329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2459 3.2233 2.6862 5.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3093 -128.1891 -131.1424 1.2095 -10.8147 1.2376

JOB |

Energies

Energy Value Units
SCF Done: -1591.45087319 Eh
Zero-point correction 0.218626 Eh
Thermal correction to Energy 0.238961 Eh
Thermal correction to Enthalpy 0.239905 Eh
Thermal correction to Gibbs Free Energy 0.166095 Eh
Sum of electronic and zero-point Energies -1591.232247 Eh
Sum of electronic and thermal Energies -1591.211912 Eh
Sum of electronic and thermal Enthalpies -1591.210968 Eh
Sum of electronic and thermal Free Energies -1591.284778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2756 3.4351 2.3553 5.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0566 -127.9624 -130.8114 2.6453 -9.6604 1.1200

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