GENERAL INFO

Title: 000278161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5
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: -467.786252567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3613 -7.1931 -0.2529 8.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4257 -57.9030 -62.1597 -5.2744 -0.7794 2.5343

JOB |

Energies

Energy Value Units
SCF Done: -467.786248101 Eh
Zero-point correction 0.128463 Eh
Thermal correction to Energy 0.137686 Eh
Thermal correction to Enthalpy 0.138630 Eh
Thermal correction to Gibbs Free Energy 0.094641 Eh
Sum of electronic and zero-point Energies -467.657786 Eh
Sum of electronic and thermal Energies -467.648563 Eh
Sum of electronic and thermal Enthalpies -467.647618 Eh
Sum of electronic and thermal Free Energies -467.691607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1471 7.3155 -0.3307 8.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6502 -59.0445 -62.0644 -5.3028 1.2089 -2.5375

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