GENERAL INFO

Title: 000125734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65830
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: -962.283547387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6790 2.9824 -0.1408 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9786 -107.9028 -118.1636 -12.2579 3.0001 0.2561

JOB |

Energies

Energy Value Units
SCF Done: -962.283547835 Eh
Zero-point correction 0.242117 Eh
Thermal correction to Energy 0.259299 Eh
Thermal correction to Enthalpy 0.260243 Eh
Thermal correction to Gibbs Free Energy 0.196205 Eh
Sum of electronic and zero-point Energies -962.041431 Eh
Sum of electronic and thermal Energies -962.024249 Eh
Sum of electronic and thermal Enthalpies -962.023305 Eh
Sum of electronic and thermal Free Energies -962.087343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 1.5194 -2.4903 3.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0178 -114.3247 -108.4889 8.8153 -9.5521 -5.9904

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