GENERAL INFO

Title: 000001010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 9 P 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: -1532.37834097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6007 2.6002 3.8033 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6920 -158.1415 -128.6328 0.7197 10.5213 -10.8293

JOB |

Energies

Energy Value Units
SCF Done: -1532.37834314 Eh
Zero-point correction 0.255275 Eh
Thermal correction to Energy 0.277680 Eh
Thermal correction to Enthalpy 0.278624 Eh
Thermal correction to Gibbs Free Energy 0.202389 Eh
Sum of electronic and zero-point Energies -1532.123068 Eh
Sum of electronic and thermal Energies -1532.100663 Eh
Sum of electronic and thermal Enthalpies -1532.099719 Eh
Sum of electronic and thermal Free Energies -1532.175955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 2.7313 3.7396 4.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6823 -158.6198 -127.5322 1.3947 9.2610 -9.4289

Report data Creative Commons License
This HTML file Creative Commons License