GENERAL INFO

Title: 000093412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 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: -776.736307576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0542 3.7280 2.5311 12.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2856 -87.9004 -88.2794 -3.8832 -3.7803 1.3828

JOB |

Energies

Energy Value Units
SCF Done: -776.736333173 Eh
Zero-point correction 0.217311 Eh
Thermal correction to Energy 0.233154 Eh
Thermal correction to Enthalpy 0.234098 Eh
Thermal correction to Gibbs Free Energy 0.172111 Eh
Sum of electronic and zero-point Energies -776.519023 Eh
Sum of electronic and thermal Energies -776.503179 Eh
Sum of electronic and thermal Enthalpies -776.502235 Eh
Sum of electronic and thermal Free Energies -776.564222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8722 4.8242 1.1793 12.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9497 -87.7988 -88.3115 -5.4184 -2.5040 1.5288

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