GENERAL INFO

Title: 000121150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -890.923326370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4619 -5.9033 -1.3111 6.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2558 -90.3959 -106.0733 -10.9072 -2.4635 0.6608

JOB |

Energies

Energy Value Units
SCF Done: -890.923331793 Eh
Zero-point correction 0.233021 Eh
Thermal correction to Energy 0.251474 Eh
Thermal correction to Enthalpy 0.252418 Eh
Thermal correction to Gibbs Free Energy 0.186167 Eh
Sum of electronic and zero-point Energies -890.690311 Eh
Sum of electronic and thermal Energies -890.671857 Eh
Sum of electronic and thermal Enthalpies -890.670913 Eh
Sum of electronic and thermal Free Energies -890.737165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1977 -5.9978 1.1394 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3333 -91.4724 -106.0568 10.2484 -2.7947 -0.2045

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