GENERAL INFO

Title: 000015466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -488.955165630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9402 -0.6791 -0.0361 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6130 -56.1839 -59.2752 -8.4640 0.0573 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -488.955164279 Eh
Zero-point correction 0.138582 Eh
Thermal correction to Energy 0.148575 Eh
Thermal correction to Enthalpy 0.149519 Eh
Thermal correction to Gibbs Free Energy 0.102577 Eh
Sum of electronic and zero-point Energies -488.816582 Eh
Sum of electronic and thermal Energies -488.806589 Eh
Sum of electronic and thermal Enthalpies -488.805645 Eh
Sum of electronic and thermal Free Energies -488.852587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 0.6887 0.0374 1.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3655 -56.4006 -59.2746 8.3539 -0.0536 0.1159

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