GENERAL INFO

Title: 000151206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -468.583720252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -7.3455 -0.4802 7.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2888 -50.9054 -44.7467 -0.3382 0.0308 3.3568

JOB |

Energies

Energy Value Units
SCF Done: -468.583725592 Eh
Zero-point correction 0.091152 Eh
Thermal correction to Energy 0.099605 Eh
Thermal correction to Enthalpy 0.100549 Eh
Thermal correction to Gibbs Free Energy 0.057757 Eh
Sum of electronic and zero-point Energies -468.492574 Eh
Sum of electronic and thermal Energies -468.484120 Eh
Sum of electronic and thermal Enthalpies -468.483176 Eh
Sum of electronic and thermal Free Energies -468.525969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -7.3610 0.1363 7.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2822 -51.4193 -45.0983 0.0088 -0.0257 -2.9601

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