GENERAL INFO

Title: 000096026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 4 O 3
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: -602.346579946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9693 0.1960 -1.0451 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2098 -75.7322 -62.7626 5.4862 -1.0606 4.0097

JOB |

Energies

Energy Value Units
SCF Done: -602.346600507 Eh
Zero-point correction 0.164286 Eh
Thermal correction to Energy 0.177169 Eh
Thermal correction to Enthalpy 0.178113 Eh
Thermal correction to Gibbs Free Energy 0.124052 Eh
Sum of electronic and zero-point Energies -602.182315 Eh
Sum of electronic and thermal Energies -602.169431 Eh
Sum of electronic and thermal Enthalpies -602.168487 Eh
Sum of electronic and thermal Free Energies -602.222548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0451 -0.5127 -0.6425 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5057 -77.1584 -61.3865 4.6918 -0.1751 1.0785

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