GENERAL INFO

Title: 000177206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 4
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: -909.328898660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1649 3.7771 2.6993 5.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7538 -113.1118 -109.4443 -10.0581 6.2679 5.7263

JOB |

Energies

Energy Value Units
SCF Done: -909.328885591 Eh
Zero-point correction 0.266290 Eh
Thermal correction to Energy 0.285592 Eh
Thermal correction to Enthalpy 0.286536 Eh
Thermal correction to Gibbs Free Energy 0.215087 Eh
Sum of electronic and zero-point Energies -909.062596 Eh
Sum of electronic and thermal Energies -909.043294 Eh
Sum of electronic and thermal Enthalpies -909.042350 Eh
Sum of electronic and thermal Free Energies -909.113799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0999 3.7542 -2.8045 5.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7828 -113.3786 -109.4676 10.2291 5.6196 -5.5441

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