GENERAL INFO

Title: 000133517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -870.194151744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4904 -5.1982 -2.3255 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2525 -101.4970 -108.9885 -11.2669 3.6272 3.6101

JOB |

Energies

Energy Value Units
SCF Done: -870.194118211 Eh
Zero-point correction 0.242538 Eh
Thermal correction to Energy 0.259101 Eh
Thermal correction to Enthalpy 0.260046 Eh
Thermal correction to Gibbs Free Energy 0.198092 Eh
Sum of electronic and zero-point Energies -869.951580 Eh
Sum of electronic and thermal Energies -869.935017 Eh
Sum of electronic and thermal Enthalpies -869.934073 Eh
Sum of electronic and thermal Free Energies -869.996026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4786 4.9667 -2.7972 6.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7454 -103.1007 -107.9592 3.1310 -11.2320 -4.1658

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