GENERAL INFO

Title: 000164835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -943.986484638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2111 -0.1040 2.7956 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6474 -124.4684 -102.7044 -3.9415 -11.7489 -6.1119

JOB |

Energies

Energy Value Units
SCF Done: -943.986516958 Eh
Zero-point correction 0.222408 Eh
Thermal correction to Energy 0.239066 Eh
Thermal correction to Enthalpy 0.240010 Eh
Thermal correction to Gibbs Free Energy 0.176222 Eh
Sum of electronic and zero-point Energies -943.764108 Eh
Sum of electronic and thermal Energies -943.747451 Eh
Sum of electronic and thermal Enthalpies -943.746507 Eh
Sum of electronic and thermal Free Energies -943.810295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5162 0.0010 -2.2715 5.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4910 -124.7494 -100.2744 4.1368 -11.3896 5.3107

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