GENERAL INFO

Title: 000155925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 4 O 2
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: -643.794702747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 1.7770 0.3882 3.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4517 -67.7445 -78.4857 0.9897 0.0923 1.6448

JOB |

Energies

Energy Value Units
SCF Done: -643.794827848 Eh
Zero-point correction 0.223879 Eh
Thermal correction to Energy 0.237505 Eh
Thermal correction to Enthalpy 0.238449 Eh
Thermal correction to Gibbs Free Energy 0.183474 Eh
Sum of electronic and zero-point Energies -643.570949 Eh
Sum of electronic and thermal Energies -643.557323 Eh
Sum of electronic and thermal Enthalpies -643.556379 Eh
Sum of electronic and thermal Free Energies -643.611354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6307 1.6080 0.5211 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3801 -68.9138 -77.7814 1.5961 0.9849 3.1013

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