GENERAL INFO

Title: 000004239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 4 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.441688958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -0.4558 1.0104 1.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9415 -91.8909 -92.9050 1.3058 -7.1221 3.2597

JOB |

Energies

Energy Value Units
SCF Done: -870.441724693 Eh
Zero-point correction 0.253566 Eh
Thermal correction to Energy 0.270348 Eh
Thermal correction to Enthalpy 0.271292 Eh
Thermal correction to Gibbs Free Energy 0.206676 Eh
Sum of electronic and zero-point Energies -870.188158 Eh
Sum of electronic and thermal Energies -870.171377 Eh
Sum of electronic and thermal Enthalpies -870.170433 Eh
Sum of electronic and thermal Free Energies -870.235049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9813 -0.0226 0.5546 1.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6031 -89.2356 -96.1404 -2.8189 -4.6984 -0.3651

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