GENERAL INFO

Title: 000123019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -547.042301160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 0.4715 -1.1532 1.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3931 -72.9139 -58.9452 -0.9185 -11.3424 1.6642

JOB |

Energies

Energy Value Units
SCF Done: -547.042304551 Eh
Zero-point correction 0.146563 Eh
Thermal correction to Energy 0.157801 Eh
Thermal correction to Enthalpy 0.158745 Eh
Thermal correction to Gibbs Free Energy 0.108447 Eh
Sum of electronic and zero-point Energies -546.895742 Eh
Sum of electronic and thermal Energies -546.884504 Eh
Sum of electronic and thermal Enthalpies -546.883559 Eh
Sum of electronic and thermal Free Energies -546.933857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 -0.4820 1.1548 1.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0874 -72.9393 -59.1824 1.1470 11.0174 1.6693

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