GENERAL INFO

Title: 000155614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -774.571973351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0190 -0.7908 0.6877 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7258 -83.5381 -80.1668 -3.8605 -4.1927 3.4336

JOB |

Energies

Energy Value Units
SCF Done: -774.571966372 Eh
Zero-point correction 0.184831 Eh
Thermal correction to Energy 0.199600 Eh
Thermal correction to Enthalpy 0.200544 Eh
Thermal correction to Gibbs Free Energy 0.141721 Eh
Sum of electronic and zero-point Energies -774.387135 Eh
Sum of electronic and thermal Energies -774.372366 Eh
Sum of electronic and thermal Enthalpies -774.371422 Eh
Sum of electronic and thermal Free Energies -774.430245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0583 -0.7316 0.4976 4.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4184 -84.6298 -78.7591 -1.0199 -4.3484 2.4924

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