GENERAL INFO

Title: 000155907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -854.236519826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8288 0.0312 -1.3744 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9933 -106.8498 -96.5076 -5.3811 6.4533 2.9561

JOB |

Energies

Energy Value Units
SCF Done: -854.236513759 Eh
Zero-point correction 0.256911 Eh
Thermal correction to Energy 0.272896 Eh
Thermal correction to Enthalpy 0.273840 Eh
Thermal correction to Gibbs Free Energy 0.213392 Eh
Sum of electronic and zero-point Energies -853.979602 Eh
Sum of electronic and thermal Energies -853.963618 Eh
Sum of electronic and thermal Enthalpies -853.962674 Eh
Sum of electronic and thermal Free Energies -854.023122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8300 -0.0189 1.3731 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0592 -106.9506 -96.6198 5.2802 6.3658 -3.1556

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