GENERAL INFO

Title: 000238869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O4
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: -855.357340107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6746 -1.5184 2.7973 8.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3114 -98.4600 -94.0424 -5.8179 -11.4150 -2.1124

JOB |

Energies

Energy Value Units
SCF Done: -855.357328937 Eh
Zero-point correction 0.276559 Eh
Thermal correction to Energy 0.294362 Eh
Thermal correction to Enthalpy 0.295306 Eh
Thermal correction to Gibbs Free Energy 0.230279 Eh
Sum of electronic and zero-point Energies -855.080770 Eh
Sum of electronic and thermal Energies -855.062967 Eh
Sum of electronic and thermal Enthalpies -855.062023 Eh
Sum of electronic and thermal Free Energies -855.127050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7463 2.9701 -0.4421 8.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7042 -94.3296 -100.1188 -3.9152 13.3621 -1.7898

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