GENERAL INFO

Title: 000097184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 3
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: -871.125298091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7357 0.8746 2.0531 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4389 -106.9286 -102.8482 -4.0787 -6.8006 9.6890

JOB |

Energies

Energy Value Units
SCF Done: -871.125289481 Eh
Zero-point correction 0.249295 Eh
Thermal correction to Energy 0.265748 Eh
Thermal correction to Enthalpy 0.266692 Eh
Thermal correction to Gibbs Free Energy 0.203741 Eh
Sum of electronic and zero-point Energies -870.875995 Eh
Sum of electronic and thermal Energies -870.859541 Eh
Sum of electronic and thermal Enthalpies -870.858597 Eh
Sum of electronic and thermal Free Energies -870.921549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5557 1.0104 2.2153 3.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6599 -107.5957 -101.2212 -2.1675 -4.9678 9.9884

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