GENERAL INFO

Title: 000107754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 3 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -472.433808566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3677 -5.3618 -1.9356 6.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6289 -67.5684 -71.4022 5.1345 -3.0097 1.9542

JOB |

Energies

Energy Value Units
SCF Done: -472.433774077 Eh
Zero-point correction 0.147499 Eh
Thermal correction to Energy 0.158586 Eh
Thermal correction to Enthalpy 0.159530 Eh
Thermal correction to Gibbs Free Energy 0.109328 Eh
Sum of electronic and zero-point Energies -472.286275 Eh
Sum of electronic and thermal Energies -472.275188 Eh
Sum of electronic and thermal Enthalpies -472.274244 Eh
Sum of electronic and thermal Free Energies -472.324446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9525 -6.3100 -1.5681 6.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4540 -70.7849 -71.4196 3.0198 -2.4796 2.7189

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