GENERAL INFO

Title: 000129890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -887.148354332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6947 -4.0403 -0.6189 6.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1060 -107.2166 -109.2029 1.3084 3.0624 -3.1173

JOB |

Energies

Energy Value Units
SCF Done: -887.148404171 Eh
Zero-point correction 0.239630 Eh
Thermal correction to Energy 0.255090 Eh
Thermal correction to Enthalpy 0.256035 Eh
Thermal correction to Gibbs Free Energy 0.195840 Eh
Sum of electronic and zero-point Energies -886.908774 Eh
Sum of electronic and thermal Energies -886.893314 Eh
Sum of electronic and thermal Enthalpies -886.892370 Eh
Sum of electronic and thermal Free Energies -886.952564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7053 -3.9747 -0.9022 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1884 -109.8495 -106.8429 -3.0593 2.4872 2.9084

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