GENERAL INFO

Title: 000254482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O4
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: -855.396144056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9689 -0.0446 1.2059 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4609 -103.1709 -99.2702 7.5808 1.8497 -7.2775

JOB |

Energies

Energy Value Units
SCF Done: -855.396077935 Eh
Zero-point correction 0.276735 Eh
Thermal correction to Energy 0.294110 Eh
Thermal correction to Enthalpy 0.295054 Eh
Thermal correction to Gibbs Free Energy 0.228821 Eh
Sum of electronic and zero-point Energies -855.119343 Eh
Sum of electronic and thermal Energies -855.101968 Eh
Sum of electronic and thermal Enthalpies -855.101024 Eh
Sum of electronic and thermal Free Energies -855.167257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5270 1.9436 -0.9962 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4213 -114.0898 -97.3906 -7.6973 1.4023 -7.0589

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