GENERAL INFO

Title: 000013440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -740.940275820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7240 -2.8680 -0.0030 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1229 -94.4435 -87.2476 -0.9899 -0.0054 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -740.940270584 Eh
Zero-point correction 0.240841 Eh
Thermal correction to Energy 0.257206 Eh
Thermal correction to Enthalpy 0.258150 Eh
Thermal correction to Gibbs Free Energy 0.196008 Eh
Sum of electronic and zero-point Energies -740.699430 Eh
Sum of electronic and thermal Energies -740.683065 Eh
Sum of electronic and thermal Enthalpies -740.682121 Eh
Sum of electronic and thermal Free Energies -740.744263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6808 2.9085 0.0022 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3518 -94.7727 -87.2476 0.8431 0.0001 0.0160

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