GENERAL INFO

Title: 000126383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 5 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: -540.816179238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8463 1.7239 -1.9478 2.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0323 -52.7071 -63.1122 -1.3719 1.7729 0.0664

JOB |

Energies

Energy Value Units
SCF Done: -540.816172506 Eh
Zero-point correction 0.102754 Eh
Thermal correction to Energy 0.112061 Eh
Thermal correction to Enthalpy 0.113005 Eh
Thermal correction to Gibbs Free Energy 0.066741 Eh
Sum of electronic and zero-point Energies -540.713418 Eh
Sum of electronic and thermal Energies -540.704112 Eh
Sum of electronic and thermal Enthalpies -540.703168 Eh
Sum of electronic and thermal Free Energies -540.749431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8557 -1.7935 -1.8797 2.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8544 -52.7990 -63.1660 -1.5834 -1.8617 -0.5345

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