GENERAL INFO

Title: 000014288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -449.691545728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 4.4436 -0.0006 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2664 -47.4537 -53.1830 1.2605 -0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -449.691542582 Eh
Zero-point correction 0.111776 Eh
Thermal correction to Energy 0.119827 Eh
Thermal correction to Enthalpy 0.120771 Eh
Thermal correction to Gibbs Free Energy 0.079064 Eh
Sum of electronic and zero-point Energies -449.579766 Eh
Sum of electronic and thermal Energies -449.571716 Eh
Sum of electronic and thermal Enthalpies -449.570772 Eh
Sum of electronic and thermal Free Energies -449.612478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8374 -4.4611 -0.0006 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1392 -48.3641 -53.1831 1.1102 0.0004 -0.0001

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