GENERAL INFO

Title: 000093557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 1
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: -541.764042677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1316 -3.4511 -1.5684 8.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7993 -64.1284 -63.2944 -1.8937 6.1261 -1.0793

JOB |

Energies

Energy Value Units
SCF Done: -541.764036837 Eh
Zero-point correction 0.110935 Eh
Thermal correction to Energy 0.119600 Eh
Thermal correction to Enthalpy 0.120545 Eh
Thermal correction to Gibbs Free Energy 0.077596 Eh
Sum of electronic and zero-point Energies -541.653102 Eh
Sum of electronic and thermal Energies -541.644436 Eh
Sum of electronic and thermal Enthalpies -541.643492 Eh
Sum of electronic and thermal Free Energies -541.686441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2756 3.1704 1.3988 8.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5007 -64.3731 -63.5973 3.0401 -5.5950 -1.4011

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