GENERAL INFO

Title: 000078505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -545.911104708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 0.0025 -7.7088 7.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3141 -60.3080 -57.6655 -0.0468 -0.0158 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -545.911086205 Eh
Zero-point correction 0.124700 Eh
Thermal correction to Energy 0.135285 Eh
Thermal correction to Enthalpy 0.136229 Eh
Thermal correction to Gibbs Free Energy 0.086677 Eh
Sum of electronic and zero-point Energies -545.786386 Eh
Sum of electronic and thermal Energies -545.775801 Eh
Sum of electronic and thermal Enthalpies -545.774857 Eh
Sum of electronic and thermal Free Energies -545.824409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 -0.0088 -7.7088 7.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3579 -60.2650 -59.4009 -0.0083 0.0271 0.0116

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