GENERAL INFO

Title: 000097000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -929.300292036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6690 -6.5724 0.8132 7.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8719 -104.7695 -108.5301 -9.5804 1.2220 12.1327

JOB |

Energies

Energy Value Units
SCF Done: -929.300397126 Eh
Zero-point correction 0.258354 Eh
Thermal correction to Energy 0.275807 Eh
Thermal correction to Enthalpy 0.276751 Eh
Thermal correction to Gibbs Free Energy 0.214098 Eh
Sum of electronic and zero-point Energies -929.042043 Eh
Sum of electronic and thermal Energies -929.024590 Eh
Sum of electronic and thermal Enthalpies -929.023646 Eh
Sum of electronic and thermal Free Energies -929.086299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0299 5.8768 0.4512 7.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0097 -114.9317 -103.1199 7.2314 1.5643 9.0453

Report data Creative Commons License
This HTML file Creative Commons License