GENERAL INFO

Title: 000255066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4O2
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: -487.998295285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 0.2165 2.4898 2.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1605 -50.9843 -53.9643 16.2563 -1.1111 1.9073

JOB |

Energies

Energy Value Units
SCF Done: -487.998277038 Eh
Zero-point correction 0.131880 Eh
Thermal correction to Energy 0.142731 Eh
Thermal correction to Enthalpy 0.143675 Eh
Thermal correction to Gibbs Free Energy 0.094570 Eh
Sum of electronic and zero-point Energies -487.866397 Eh
Sum of electronic and thermal Energies -487.855546 Eh
Sum of electronic and thermal Enthalpies -487.854602 Eh
Sum of electronic and thermal Free Energies -487.903707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0639 -0.2784 2.4858 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9816 -54.8948 -53.3822 14.5805 1.6040 1.6511

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