GENERAL INFO

Title: 000006253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -890.043860657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7866 -6.2638 1.0544 6.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9062 -93.4824 -103.6984 -10.8892 3.1554 10.7235

JOB |

Energies

Energy Value Units
SCF Done: -890.043844167 Eh
Zero-point correction 0.230829 Eh
Thermal correction to Energy 0.246667 Eh
Thermal correction to Enthalpy 0.247612 Eh
Thermal correction to Gibbs Free Energy 0.188230 Eh
Sum of electronic and zero-point Energies -889.813015 Eh
Sum of electronic and thermal Energies -889.797177 Eh
Sum of electronic and thermal Enthalpies -889.796233 Eh
Sum of electronic and thermal Free Energies -889.855614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9486 5.8976 0.2451 6.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9061 -103.7281 -98.0207 11.1502 -0.0291 9.4374

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