GENERAL INFO

Title: 000129159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 2
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: -701.488415024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0785 -2.2881 0.0060 6.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5322 -77.1165 -90.9976 15.3386 -0.2555 -0.1121

JOB |

Energies

Energy Value Units
SCF Done: -701.488412452 Eh
Zero-point correction 0.201369 Eh
Thermal correction to Energy 0.214357 Eh
Thermal correction to Enthalpy 0.215301 Eh
Thermal correction to Gibbs Free Energy 0.160552 Eh
Sum of electronic and zero-point Energies -701.287043 Eh
Sum of electronic and thermal Energies -701.274056 Eh
Sum of electronic and thermal Enthalpies -701.273111 Eh
Sum of electronic and thermal Free Energies -701.327860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0939 2.2464 -0.0257 6.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8712 -77.2245 -90.9966 -15.3654 0.0945 -0.0141

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