GENERAL INFO

Title: 000221608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O4
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: -963.392723309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7894 2.5679 -1.3627 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6768 -102.8706 -110.6937 -29.9170 7.4790 1.5240

JOB |

Energies

Energy Value Units
SCF Done: -963.392760789 Eh
Zero-point correction 0.260755 Eh
Thermal correction to Energy 0.280087 Eh
Thermal correction to Enthalpy 0.281031 Eh
Thermal correction to Gibbs Free Energy 0.211002 Eh
Sum of electronic and zero-point Energies -963.132006 Eh
Sum of electronic and thermal Energies -963.112674 Eh
Sum of electronic and thermal Enthalpies -963.111729 Eh
Sum of electronic and thermal Free Energies -963.181759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4547 -1.5742 0.7001 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7145 -90.7612 -109.5472 14.6889 0.1528 -2.5072

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