GENERAL INFO

Title: 000283635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6O
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: -596.986335362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0515 -0.3307 0.1441 6.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3222 -71.3579 -70.0900 -12.2382 -0.0086 0.3552

JOB |

Energies

Energy Value Units
SCF Done: -596.986347372 Eh
Zero-point correction 0.123766 Eh
Thermal correction to Energy 0.133873 Eh
Thermal correction to Enthalpy 0.134817 Eh
Thermal correction to Gibbs Free Energy 0.088656 Eh
Sum of electronic and zero-point Energies -596.862581 Eh
Sum of electronic and thermal Energies -596.852474 Eh
Sum of electronic and thermal Enthalpies -596.851530 Eh
Sum of electronic and thermal Free Energies -596.897692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0052 -0.8296 0.0235 6.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1943 -73.2885 -70.0797 11.0605 0.0730 -0.0120

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