GENERAL INFO

Title: 000152942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 4
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: -814.931740143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3740 -0.5605 -4.3908 6.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1344 -89.3336 -98.1614 10.5094 1.8261 4.1260

JOB |

Energies

Energy Value Units
SCF Done: -814.931718546 Eh
Zero-point correction 0.225139 Eh
Thermal correction to Energy 0.241682 Eh
Thermal correction to Enthalpy 0.242626 Eh
Thermal correction to Gibbs Free Energy 0.176572 Eh
Sum of electronic and zero-point Energies -814.706580 Eh
Sum of electronic and thermal Energies -814.690037 Eh
Sum of electronic and thermal Enthalpies -814.689093 Eh
Sum of electronic and thermal Free Energies -814.755147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2720 1.7159 -4.2113 6.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2540 -92.2592 -99.0127 12.0719 -2.3665 -3.3581

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