GENERAL INFO

Title: 000051363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 5 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: -656.288924073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 -1.7032 0.2001 2.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8259 -85.9621 -68.2142 18.3169 3.0606 -0.2226

JOB |

Energies

Energy Value Units
SCF Done: -656.288919060 Eh
Zero-point correction 0.154667 Eh
Thermal correction to Energy 0.167377 Eh
Thermal correction to Enthalpy 0.168321 Eh
Thermal correction to Gibbs Free Energy 0.114823 Eh
Sum of electronic and zero-point Energies -656.134252 Eh
Sum of electronic and thermal Energies -656.121542 Eh
Sum of electronic and thermal Enthalpies -656.120598 Eh
Sum of electronic and thermal Free Energies -656.174096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0909 -0.5771 0.4201 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3844 -66.7656 -67.7872 13.1177 -2.1548 -1.5541

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