GENERAL INFO

Title: 000021704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -962.317023218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0154 -1.0045 2.5822 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7887 -108.4076 -118.8913 3.7334 6.6946 -5.8238

JOB |

Energies

Energy Value Units
SCF Done: -962.317010167 Eh
Zero-point correction 0.243276 Eh
Thermal correction to Energy 0.260068 Eh
Thermal correction to Enthalpy 0.261012 Eh
Thermal correction to Gibbs Free Energy 0.197557 Eh
Sum of electronic and zero-point Energies -962.073734 Eh
Sum of electronic and thermal Energies -962.056942 Eh
Sum of electronic and thermal Enthalpies -962.055998 Eh
Sum of electronic and thermal Free Energies -962.119453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9908 -1.5438 -2.3119 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8709 -106.2164 -119.9728 -3.1840 7.2894 3.1852

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