GENERAL INFO

Title: 000262048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N8O4
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: -972.355244334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0026 1.3681 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.7417 -85.7691 -115.6154 -16.1270 -0.0271 -0.0657

JOB |

Energies

Energy Value Units
SCF Done: -972.355269914 Eh
Zero-point correction 0.196074 Eh
Thermal correction to Energy 0.216254 Eh
Thermal correction to Enthalpy 0.217198 Eh
Thermal correction to Gibbs Free Energy 0.145281 Eh
Sum of electronic and zero-point Energies -972.159196 Eh
Sum of electronic and thermal Energies -972.139016 Eh
Sum of electronic and thermal Enthalpies -972.138072 Eh
Sum of electronic and thermal Free Energies -972.209989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0002 1.3681 1.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0757 -87.4349 -115.7847 -12.2047 0.0003 0.0018

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