GENERAL INFO

Title: 000260940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4
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: -852.818936773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8321 4.5065 1.5164 9.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2433 -111.5674 -99.0709 -8.9689 -0.3105 -2.4446

JOB |

Energies

Energy Value Units
SCF Done: -852.818886187 Eh
Zero-point correction 0.228143 Eh
Thermal correction to Energy 0.244747 Eh
Thermal correction to Enthalpy 0.245691 Eh
Thermal correction to Gibbs Free Energy 0.183518 Eh
Sum of electronic and zero-point Energies -852.590743 Eh
Sum of electronic and thermal Energies -852.574140 Eh
Sum of electronic and thermal Enthalpies -852.573195 Eh
Sum of electronic and thermal Free Energies -852.635368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2250 -4.0378 0.0134 9.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5102 -113.2420 -98.4807 -9.1420 -0.0113 0.0220

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