GENERAL INFO

Title: 000107619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 5
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: -868.063916743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5970 0.8176 2.1013 2.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9677 -102.9945 -90.0358 1.2856 -3.2571 -2.2040

JOB |

Energies

Energy Value Units
SCF Done: -868.063906125 Eh
Zero-point correction 0.214583 Eh
Thermal correction to Energy 0.230480 Eh
Thermal correction to Enthalpy 0.231424 Eh
Thermal correction to Gibbs Free Energy 0.169784 Eh
Sum of electronic and zero-point Energies -867.849323 Eh
Sum of electronic and thermal Energies -867.833426 Eh
Sum of electronic and thermal Enthalpies -867.832482 Eh
Sum of electronic and thermal Free Energies -867.894122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7932 0.4450 2.0545 2.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6716 -102.1585 -91.0414 1.8568 -3.7086 -3.7377

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