GENERAL INFO

Title: 000079079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 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: -203.824100358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6796 -1.4487 -0.0016 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4820 -23.9218 -23.1389 2.3908 -0.0029 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -203.824101876 Eh
Zero-point correction 0.048450 Eh
Thermal correction to Energy 0.053019 Eh
Thermal correction to Enthalpy 0.053963 Eh
Thermal correction to Gibbs Free Energy 0.021842 Eh
Sum of electronic and zero-point Energies -203.775652 Eh
Sum of electronic and thermal Energies -203.771083 Eh
Sum of electronic and thermal Enthalpies -203.770139 Eh
Sum of electronic and thermal Free Energies -203.802260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7925 1.2170 0.0014 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6635 -24.4361 -23.1389 -2.1522 0.0010 -0.0001

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