GENERAL INFO

Title: 000042635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -982.000041761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3680 -2.7670 -0.4385 12.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0828 -109.1270 -118.8860 0.6524 0.9847 2.1078

JOB |

Energies

Energy Value Units
SCF Done: -982.000084253 Eh
Zero-point correction 0.226764 Eh
Thermal correction to Energy 0.244717 Eh
Thermal correction to Enthalpy 0.245661 Eh
Thermal correction to Gibbs Free Energy 0.179586 Eh
Sum of electronic and zero-point Energies -981.773320 Eh
Sum of electronic and thermal Energies -981.755368 Eh
Sum of electronic and thermal Enthalpies -981.754424 Eh
Sum of electronic and thermal Free Energies -981.820498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3728 -2.6592 0.7987 12.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7768 -109.8293 -118.2288 -0.4778 -0.1077 -3.1907

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