GENERAL INFO

Title: 000077761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 3 O 4 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: -1159.11929283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 -0.0623 0.9735 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7147 -97.2004 -113.9668 0.5483 -0.8506 0.4697

JOB |

Energies

Energy Value Units
SCF Done: -1159.11925432 Eh
Zero-point correction 0.280697 Eh
Thermal correction to Energy 0.301547 Eh
Thermal correction to Enthalpy 0.302491 Eh
Thermal correction to Gibbs Free Energy 0.224098 Eh
Sum of electronic and zero-point Energies -1158.838557 Eh
Sum of electronic and thermal Energies -1158.817707 Eh
Sum of electronic and thermal Enthalpies -1158.816763 Eh
Sum of electronic and thermal Free Energies -1158.895156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 -0.1226 0.9708 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5290 -96.3729 -114.1541 -1.5875 0.1809 -0.8068

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