GENERAL INFO

Title: 000100097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -963.569593013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0145 -7.5267 4.6626 8.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6626 -116.0936 -117.5698 -6.4250 -10.0588 -1.3712

JOB |

Energies

Energy Value Units
SCF Done: -963.569567376 Eh
Zero-point correction 0.264916 Eh
Thermal correction to Energy 0.284461 Eh
Thermal correction to Enthalpy 0.285405 Eh
Thermal correction to Gibbs Free Energy 0.213483 Eh
Sum of electronic and zero-point Energies -963.304651 Eh
Sum of electronic and thermal Energies -963.285107 Eh
Sum of electronic and thermal Enthalpies -963.284162 Eh
Sum of electronic and thermal Free Energies -963.356084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -8.0080 -3.8582 8.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2995 -116.1604 -117.1247 5.9036 -11.1760 -0.1792

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