GENERAL INFO

Title: 000075742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 3
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: -602.326813851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.4367 0.0104 0.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0971 -66.7282 -66.2476 -0.0277 9.0226 -0.0460

JOB |

Energies

Energy Value Units
SCF Done: -602.326821446 Eh
Zero-point correction 0.164065 Eh
Thermal correction to Energy 0.177223 Eh
Thermal correction to Enthalpy 0.178168 Eh
Thermal correction to Gibbs Free Energy 0.122849 Eh
Sum of electronic and zero-point Energies -602.162757 Eh
Sum of electronic and thermal Energies -602.149598 Eh
Sum of electronic and thermal Enthalpies -602.148654 Eh
Sum of electronic and thermal Free Energies -602.203972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.4367 -0.0124 0.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7494 -66.2714 -63.5945 0.0334 6.7513 0.0507

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