GENERAL INFO

Title: 000273340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O4
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: -963.575404219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7783 -4.2827 -0.1759 6.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6639 -126.0766 -114.7096 4.0143 17.9531 9.0755

JOB |

Energies

Energy Value Units
SCF Done: -963.575378641 Eh
Zero-point correction 0.265159 Eh
Thermal correction to Energy 0.284255 Eh
Thermal correction to Enthalpy 0.285199 Eh
Thermal correction to Gibbs Free Energy 0.215244 Eh
Sum of electronic and zero-point Energies -963.310220 Eh
Sum of electronic and thermal Energies -963.291124 Eh
Sum of electronic and thermal Enthalpies -963.290180 Eh
Sum of electronic and thermal Free Energies -963.360134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3771 2.3646 2.5872 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0235 -127.7318 -106.2580 10.1314 -16.6570 -5.0310

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