GENERAL INFO

Title: 000019701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -785.574948565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0140 0.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1450 -95.4564 -78.3318 19.0824 -0.0064 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -785.574955541 Eh
Zero-point correction 0.151623 Eh
Thermal correction to Energy 0.166756 Eh
Thermal correction to Enthalpy 0.167700 Eh
Thermal correction to Gibbs Free Energy 0.108028 Eh
Sum of electronic and zero-point Energies -785.423332 Eh
Sum of electronic and thermal Energies -785.408200 Eh
Sum of electronic and thermal Enthalpies -785.407255 Eh
Sum of electronic and thermal Free Energies -785.466927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0003 0.0140 0.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1658 -96.4359 -78.3296 18.6070 0.0010 0.0003

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