GENERAL INFO

Title: 000152379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 O 5
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: -844.662343577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1150 3.3066 1.8352 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9047 -98.2165 -87.7069 9.2946 -0.9669 -4.4313

JOB |

Energies

Energy Value Units
SCF Done: -844.662312355 Eh
Zero-point correction 0.168539 Eh
Thermal correction to Energy 0.183819 Eh
Thermal correction to Enthalpy 0.184763 Eh
Thermal correction to Gibbs Free Energy 0.124742 Eh
Sum of electronic and zero-point Energies -844.493773 Eh
Sum of electronic and thermal Energies -844.478493 Eh
Sum of electronic and thermal Enthalpies -844.477549 Eh
Sum of electronic and thermal Free Energies -844.537570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4007 -0.1261 1.6526 3.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8555 -90.7591 -86.8222 -9.5010 6.0513 -0.1711

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