GENERAL INFO

Title: 000128318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.284983902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1933 5.0266 -4.5246 6.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1253 -121.3088 -116.6988 2.1644 0.9006 -15.2744

JOB |

Energies

Energy Value Units
SCF Done: -946.285045612 Eh
Zero-point correction 0.254029 Eh
Thermal correction to Energy 0.271165 Eh
Thermal correction to Enthalpy 0.272109 Eh
Thermal correction to Gibbs Free Energy 0.206533 Eh
Sum of electronic and zero-point Energies -946.031016 Eh
Sum of electronic and thermal Energies -946.013881 Eh
Sum of electronic and thermal Enthalpies -946.012937 Eh
Sum of electronic and thermal Free Energies -946.078513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0902 -4.6550 -4.9092 6.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3060 -123.6885 -114.5449 2.4485 -1.0977 14.4522

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