GENERAL INFO

Title: 000048805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.027654910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7951 -2.0120 -1.9634 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1814 -107.1295 -96.8109 4.0203 5.6258 -5.9933

JOB |

Energies

Energy Value Units
SCF Done: -890.027603684 Eh
Zero-point correction 0.228032 Eh
Thermal correction to Energy 0.245010 Eh
Thermal correction to Enthalpy 0.245954 Eh
Thermal correction to Gibbs Free Energy 0.184308 Eh
Sum of electronic and zero-point Energies -889.799572 Eh
Sum of electronic and thermal Energies -889.782594 Eh
Sum of electronic and thermal Enthalpies -889.781650 Eh
Sum of electronic and thermal Free Energies -889.843295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6576 1.8652 -2.2127 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4805 -106.4427 -98.8611 2.2529 -8.6954 5.6448

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