GENERAL INFO

Title: 000132426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -788.391844526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6685 2.9086 -0.4069 4.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5855 -95.6340 -100.4515 2.5684 -1.6809 -2.8778

JOB |

Energies

Energy Value Units
SCF Done: -788.391777075 Eh
Zero-point correction 0.247191 Eh
Thermal correction to Energy 0.263060 Eh
Thermal correction to Enthalpy 0.264004 Eh
Thermal correction to Gibbs Free Energy 0.204720 Eh
Sum of electronic and zero-point Energies -788.144586 Eh
Sum of electronic and thermal Energies -788.128717 Eh
Sum of electronic and thermal Enthalpies -788.127773 Eh
Sum of electronic and thermal Free Energies -788.187057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6419 2.9548 0.3077 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9890 -95.0006 -101.6976 3.1362 0.5977 -1.1316

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