GENERAL INFO

Title: 000026632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 3
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: -779.047279984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2554 -0.4180 -0.2232 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7602 -98.8556 -102.5365 -8.1688 -4.0501 1.2740

JOB |

Energies

Energy Value Units
SCF Done: -779.047314272 Eh
Zero-point correction 0.249074 Eh
Thermal correction to Energy 0.265551 Eh
Thermal correction to Enthalpy 0.266495 Eh
Thermal correction to Gibbs Free Energy 0.205213 Eh
Sum of electronic and zero-point Energies -778.798240 Eh
Sum of electronic and thermal Energies -778.781764 Eh
Sum of electronic and thermal Enthalpies -778.780820 Eh
Sum of electronic and thermal Free Energies -778.842101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2240 -0.5881 0.1455 2.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8734 -99.5084 -102.9464 8.2871 -2.0495 -0.1461

Report data Creative Commons License
This HTML file Creative Commons License