GENERAL INFO

Title: 000115287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -148.875149225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1207 0.0000 0.0001 3.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.6856 -14.1487 -14.1487 -0.0005 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -148.875149644 Eh
Zero-point correction 0.044163 Eh
Thermal correction to Energy 0.047772 Eh
Thermal correction to Enthalpy 0.048716 Eh
Thermal correction to Gibbs Free Energy 0.020085 Eh
Sum of electronic and zero-point Energies -148.830987 Eh
Sum of electronic and thermal Energies -148.827377 Eh
Sum of electronic and thermal Enthalpies -148.826433 Eh
Sum of electronic and thermal Free Energies -148.855064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3606 0.0000 -0.0001 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5529 -14.1482 -14.1492 0.0000 -0.0001 0.0000

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