GENERAL INFO

Title: 000099719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -758.690263289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 0.8932 4.7911 4.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7168 -78.6414 -86.3833 9.5903 2.2438 -0.4848

JOB |

Energies

Energy Value Units
SCF Done: -758.690247999 Eh
Zero-point correction 0.199746 Eh
Thermal correction to Energy 0.215597 Eh
Thermal correction to Enthalpy 0.216542 Eh
Thermal correction to Gibbs Free Energy 0.153647 Eh
Sum of electronic and zero-point Energies -758.490502 Eh
Sum of electronic and thermal Energies -758.474651 Eh
Sum of electronic and thermal Enthalpies -758.473706 Eh
Sum of electronic and thermal Free Energies -758.536601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9130 1.4595 -4.5976 4.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2061 -79.2571 -86.8143 -9.5830 0.1344 1.9626

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