GENERAL INFO

Title: 000288044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6O4
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: -1055.68664088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 2.2320 1.9867 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2455 -113.0260 -128.5423 8.4649 4.2803 -7.8645

JOB |

Energies

Energy Value Units
SCF Done: -1055.68661477 Eh
Zero-point correction 0.265857 Eh
Thermal correction to Energy 0.285007 Eh
Thermal correction to Enthalpy 0.285951 Eh
Thermal correction to Gibbs Free Energy 0.217069 Eh
Sum of electronic and zero-point Energies -1055.420757 Eh
Sum of electronic and thermal Energies -1055.401608 Eh
Sum of electronic and thermal Enthalpies -1055.400663 Eh
Sum of electronic and thermal Free Energies -1055.469546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 2.2697 -1.8980 3.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6243 -114.3022 -127.8469 -8.0309 3.4427 8.6925

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