GENERAL INFO

Title: 000032021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 1
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: -738.079378957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7871 3.3663 -4.8989 6.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1503 -84.5608 -91.2439 -9.3707 17.9490 -10.2955

JOB |

Energies

Energy Value Units
SCF Done: -738.079419247 Eh
Zero-point correction 0.252339 Eh
Thermal correction to Energy 0.267678 Eh
Thermal correction to Enthalpy 0.268622 Eh
Thermal correction to Gibbs Free Energy 0.208565 Eh
Sum of electronic and zero-point Energies -737.827080 Eh
Sum of electronic and thermal Energies -737.811741 Eh
Sum of electronic and thermal Enthalpies -737.810797 Eh
Sum of electronic and thermal Free Energies -737.870855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5002 -5.9516 1.1950 6.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3210 -80.7392 -96.7814 24.0091 -5.2953 -0.8123

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