GENERAL INFO

Title: 000159285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -962.239058873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1072 -5.3952 0.5628 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2203 -133.0098 -111.1207 9.7220 -2.8914 0.1469

JOB |

Energies

Energy Value Units
SCF Done: -962.238996651 Eh
Zero-point correction 0.241060 Eh
Thermal correction to Energy 0.257942 Eh
Thermal correction to Enthalpy 0.258886 Eh
Thermal correction to Gibbs Free Energy 0.195923 Eh
Sum of electronic and zero-point Energies -961.997937 Eh
Sum of electronic and thermal Energies -961.981055 Eh
Sum of electronic and thermal Enthalpies -961.980111 Eh
Sum of electronic and thermal Free Energies -962.043074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1439 5.2970 -1.0987 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5830 -132.7394 -111.3179 -9.8090 4.0478 2.2616

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