GENERAL INFO

Title: 000010509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 N 4 O 8
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: -857.530935002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0106 -0.0003 0.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5227 -77.6592 -77.5255 0.0108 -0.1309 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -857.530926816 Eh
Zero-point correction 0.047219 Eh
Thermal correction to Energy 0.059834 Eh
Thermal correction to Enthalpy 0.060778 Eh
Thermal correction to Gibbs Free Energy 0.006656 Eh
Sum of electronic and zero-point Energies -857.483708 Eh
Sum of electronic and thermal Energies -857.471093 Eh
Sum of electronic and thermal Enthalpies -857.470149 Eh
Sum of electronic and thermal Free Energies -857.524271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0095 -0.0051 0.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3937 -77.6698 -77.6448 -0.0029 0.0035 -0.0003

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