GENERAL INFO

Title: 000148228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1003.40572535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4299 3.4476 -1.3458 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7312 -119.5874 -108.1250 23.4318 -4.3204 4.2253

JOB |

Energies

Energy Value Units
SCF Done: -1003.40572541 Eh
Zero-point correction 0.252719 Eh
Thermal correction to Energy 0.271702 Eh
Thermal correction to Enthalpy 0.272647 Eh
Thermal correction to Gibbs Free Energy 0.204790 Eh
Sum of electronic and zero-point Energies -1003.153006 Eh
Sum of electronic and thermal Energies -1003.134023 Eh
Sum of electronic and thermal Enthalpies -1003.133079 Eh
Sum of electronic and thermal Free Energies -1003.200935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3466 3.6172 0.8233 3.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7195 -121.3755 -106.9579 -22.9220 -0.4633 -2.2770

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