GENERAL INFO

Title: 000196487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 5 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: -1757.13462011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1351 -3.8571 0.7555 3.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1679 -159.6507 -175.6577 -8.5923 -14.6693 -9.3039

JOB |

Energies

Energy Value Units
SCF Done: -1757.13465415 Eh
Zero-point correction 0.306822 Eh
Thermal correction to Energy 0.333679 Eh
Thermal correction to Enthalpy 0.334623 Eh
Thermal correction to Gibbs Free Energy 0.245414 Eh
Sum of electronic and zero-point Energies -1756.827832 Eh
Sum of electronic and thermal Energies -1756.800975 Eh
Sum of electronic and thermal Enthalpies -1756.800031 Eh
Sum of electronic and thermal Free Energies -1756.889241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3012 -3.2905 2.1324 3.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5624 -158.7489 -169.6506 -7.8467 -22.6374 -5.6709

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