GENERAL INFO

Title: 000092165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -586.334047518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 2.1504 -0.1074 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3805 -59.5896 -67.5874 -0.1841 -2.5585 3.1989

JOB |

Energies

Energy Value Units
SCF Done: -586.334075701 Eh
Zero-point correction 0.175408 Eh
Thermal correction to Energy 0.188523 Eh
Thermal correction to Enthalpy 0.189467 Eh
Thermal correction to Gibbs Free Energy 0.133982 Eh
Sum of electronic and zero-point Energies -586.158668 Eh
Sum of electronic and thermal Energies -586.145553 Eh
Sum of electronic and thermal Enthalpies -586.144609 Eh
Sum of electronic and thermal Free Energies -586.200094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 -2.1066 -0.0519 2.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6213 -60.5083 -66.7744 -0.7351 2.1862 3.6856

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