GENERAL INFO

Title: 000127007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -1001.60976414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6774 2.9097 2.8895 5.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5557 -121.6623 -114.3554 -20.2059 -5.6830 -3.1981

JOB |

Energies

Energy Value Units
SCF Done: -1001.60975332 Eh
Zero-point correction 0.267377 Eh
Thermal correction to Energy 0.287828 Eh
Thermal correction to Enthalpy 0.288772 Eh
Thermal correction to Gibbs Free Energy 0.217989 Eh
Sum of electronic and zero-point Energies -1001.342376 Eh
Sum of electronic and thermal Energies -1001.321926 Eh
Sum of electronic and thermal Enthalpies -1001.320982 Eh
Sum of electronic and thermal Free Energies -1001.391765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5577 -2.8506 -3.0910 5.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4941 -122.0045 -115.4466 19.9047 7.1054 -4.2030

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