GENERAL INFO

Title: 000125460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -1037.42345220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1129 -0.8794 0.6876 7.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0712 -113.3063 -125.7233 -4.4502 5.0284 1.0696

JOB |

Energies

Energy Value Units
SCF Done: -1037.42346563 Eh
Zero-point correction 0.243757 Eh
Thermal correction to Energy 0.263238 Eh
Thermal correction to Enthalpy 0.264182 Eh
Thermal correction to Gibbs Free Energy 0.194721 Eh
Sum of electronic and zero-point Energies -1037.179708 Eh
Sum of electronic and thermal Energies -1037.160228 Eh
Sum of electronic and thermal Enthalpies -1037.159284 Eh
Sum of electronic and thermal Free Energies -1037.228744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1405 0.7800 0.4910 7.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0972 -113.5319 -123.1655 3.0568 -6.6271 -2.2491

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