GENERAL INFO

Title: 000015896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -589.425126637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0471 -1.7811 -0.5691 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5643 -66.3696 -76.5452 -7.5947 -1.1544 -2.2043

JOB |

Energies

Energy Value Units
SCF Done: -589.425130967 Eh
Zero-point correction 0.212957 Eh
Thermal correction to Energy 0.226105 Eh
Thermal correction to Enthalpy 0.227049 Eh
Thermal correction to Gibbs Free Energy 0.171280 Eh
Sum of electronic and zero-point Energies -589.212174 Eh
Sum of electronic and thermal Energies -589.199026 Eh
Sum of electronic and thermal Enthalpies -589.198082 Eh
Sum of electronic and thermal Free Energies -589.253851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0540 -1.7814 -0.5554 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8610 -66.5004 -76.4650 -7.2954 -1.0353 -2.2262

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