GENERAL INFO

Title: 000070194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 5
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: -602.662160569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8142 4.0262 0.9570 4.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4221 -57.8025 -56.4592 -5.6097 4.7872 -2.0538

JOB |

Energies

Energy Value Units
SCF Done: -602.662168677 Eh
Zero-point correction 0.107489 Eh
Thermal correction to Energy 0.118417 Eh
Thermal correction to Enthalpy 0.119361 Eh
Thermal correction to Gibbs Free Energy 0.070277 Eh
Sum of electronic and zero-point Energies -602.554679 Eh
Sum of electronic and thermal Energies -602.543752 Eh
Sum of electronic and thermal Enthalpies -602.542808 Eh
Sum of electronic and thermal Free Energies -602.591892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1809 -3.7831 1.1609 4.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7192 -59.1000 -56.6025 -5.9717 -4.6029 2.0171

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