GENERAL INFO

Title: 000054969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 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: -908.121119842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7242 6.0064 0.6653 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8408 -113.8497 -106.9201 -9.1670 -3.0978 0.7802

JOB |

Energies

Energy Value Units
SCF Done: -908.121113905 Eh
Zero-point correction 0.243305 Eh
Thermal correction to Energy 0.262562 Eh
Thermal correction to Enthalpy 0.263507 Eh
Thermal correction to Gibbs Free Energy 0.194624 Eh
Sum of electronic and zero-point Energies -907.877809 Eh
Sum of electronic and thermal Energies -907.858551 Eh
Sum of electronic and thermal Enthalpies -907.857607 Eh
Sum of electronic and thermal Free Energies -907.926490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9089 4.6374 -0.2151 8.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9980 -114.5496 -107.2495 0.2290 -3.2424 1.5588

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