GENERAL INFO

Title: 000097282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 8
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: -595.641582270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5674 -61.1269 -77.5321 9.7387 0.0130 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -595.641582175 Eh
Zero-point correction 0.169131 Eh
Thermal correction to Energy 0.181747 Eh
Thermal correction to Enthalpy 0.182692 Eh
Thermal correction to Gibbs Free Energy 0.129660 Eh
Sum of electronic and zero-point Energies -595.472452 Eh
Sum of electronic and thermal Energies -595.459835 Eh
Sum of electronic and thermal Enthalpies -595.458891 Eh
Sum of electronic and thermal Free Energies -595.511923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5597 -61.1191 -77.5321 -9.7635 -0.0130 -0.0073

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