GENERAL INFO

Title: 000077459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -905.725630997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 1.1244 -0.0001 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0797 -87.4345 -106.8148 -0.0243 -19.2387 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -905.725620225 Eh
Zero-point correction 0.196762 Eh
Thermal correction to Energy 0.214459 Eh
Thermal correction to Enthalpy 0.215403 Eh
Thermal correction to Gibbs Free Energy 0.149140 Eh
Sum of electronic and zero-point Energies -905.528859 Eh
Sum of electronic and thermal Energies -905.511161 Eh
Sum of electronic and thermal Enthalpies -905.510217 Eh
Sum of electronic and thermal Free Energies -905.576480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 1.1247 -0.0003 1.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0466 -87.1852 -109.8505 -0.0163 -19.4133 0.0045

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