GENERAL INFO

Title: 000289636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -853.010354082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6119 3.6510 -5.4444 8.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4578 -98.2267 -108.9301 5.3951 -13.0558 -2.5139

JOB |

Energies

Energy Value Units
SCF Done: -853.010389663 Eh
Zero-point correction 0.234365 Eh
Thermal correction to Energy 0.249700 Eh
Thermal correction to Enthalpy 0.250644 Eh
Thermal correction to Gibbs Free Energy 0.190100 Eh
Sum of electronic and zero-point Energies -852.776025 Eh
Sum of electronic and thermal Energies -852.760689 Eh
Sum of electronic and thermal Enthalpies -852.759745 Eh
Sum of electronic and thermal Free Energies -852.820289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6056 5.4729 -3.6161 8.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0852 -108.6098 -98.9238 -11.5798 6.2511 -1.3325

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