GENERAL INFO

Title: 000006518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 12
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: -1315.06229966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0046 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4247 -139.4157 -123.7748 0.0074 -0.0395 0.0627

JOB |

Energies

Energy Value Units
SCF Done: -1315.06242503 Eh
Zero-point correction 0.177478 Eh
Thermal correction to Energy 0.199431 Eh
Thermal correction to Enthalpy 0.200375 Eh
Thermal correction to Gibbs Free Energy 0.120400 Eh
Sum of electronic and zero-point Energies -1314.884947 Eh
Sum of electronic and thermal Energies -1314.862994 Eh
Sum of electronic and thermal Enthalpies -1314.862050 Eh
Sum of electronic and thermal Free Energies -1314.942025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0041 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4289 -139.4115 -123.7742 0.0005 0.0127 0.0053

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