GENERAL INFO

Title: 000150936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -738.515839932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4525 -3.9919 1.1107 10.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6333 -85.0181 -88.9489 10.6538 -5.4673 2.2260

JOB |

Energies

Energy Value Units
SCF Done: -738.515815570 Eh
Zero-point correction 0.199001 Eh
Thermal correction to Energy 0.213103 Eh
Thermal correction to Enthalpy 0.214047 Eh
Thermal correction to Gibbs Free Energy 0.156710 Eh
Sum of electronic and zero-point Energies -738.316815 Eh
Sum of electronic and thermal Energies -738.302712 Eh
Sum of electronic and thermal Enthalpies -738.301768 Eh
Sum of electronic and thermal Free Energies -738.359105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3886 4.2792 -0.2355 10.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1043 -86.6585 -86.3994 11.7414 0.3084 -1.8533

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