GENERAL INFO

Title: 000161650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 O 7
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: -1042.66373692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8095 -2.3277 1.2415 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7729 -112.0992 -113.9852 -9.8414 -0.7349 -3.1296

JOB |

Energies

Energy Value Units
SCF Done: -1042.66377497 Eh
Zero-point correction 0.280793 Eh
Thermal correction to Energy 0.301341 Eh
Thermal correction to Enthalpy 0.302285 Eh
Thermal correction to Gibbs Free Energy 0.230779 Eh
Sum of electronic and zero-point Energies -1042.382982 Eh
Sum of electronic and thermal Energies -1042.362434 Eh
Sum of electronic and thermal Enthalpies -1042.361490 Eh
Sum of electronic and thermal Free Energies -1042.432996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8910 1.5771 2.0025 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6143 -114.7336 -111.4592 -8.9920 -2.8482 2.8695

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