GENERAL INFO

Title: 000070504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 6 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: -559.070024928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3262 0.6651 0.0086 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4328 -47.9660 -66.1958 -2.0832 -0.0716 0.6390

JOB |

Energies

Energy Value Units
SCF Done: -559.070034050 Eh
Zero-point correction 0.123293 Eh
Thermal correction to Energy 0.132697 Eh
Thermal correction to Enthalpy 0.133641 Eh
Thermal correction to Gibbs Free Energy 0.089202 Eh
Sum of electronic and zero-point Energies -558.946741 Eh
Sum of electronic and thermal Energies -558.937337 Eh
Sum of electronic and thermal Enthalpies -558.936393 Eh
Sum of electronic and thermal Free Energies -558.980832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3770 0.0486 0.0093 4.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3633 -47.6705 -66.2187 -0.1212 -0.0277 -0.0263

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