GENERAL INFO

Title: 000089999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 6 O 2
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: -983.908353616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5037 -1.5668 -2.6115 3.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9502 -113.2595 -128.7167 6.2987 -12.6522 0.2220

JOB |

Energies

Energy Value Units
SCF Done: -983.908349734 Eh
Zero-point correction 0.313495 Eh
Thermal correction to Energy 0.333822 Eh
Thermal correction to Enthalpy 0.334766 Eh
Thermal correction to Gibbs Free Energy 0.261644 Eh
Sum of electronic and zero-point Energies -983.594855 Eh
Sum of electronic and thermal Energies -983.574528 Eh
Sum of electronic and thermal Enthalpies -983.573583 Eh
Sum of electronic and thermal Free Energies -983.646706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4296 1.6881 -2.5775 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6190 -113.6939 -129.6096 5.6933 12.1314 0.4980

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